CAS No.: 90457-82-2 — Terephthalylidene dicamphor sulfonic acid (对苯二亚甲基二樟脑磺酸)

1. Primary Information

English name:	Terephthalylidene dicamphor sulfonic acid
CAS No.:	90457-82-2
Molecular formula:	C₂₈H₃₄O₈S₂
Molecular weight:	562.7 g/mol
SMILES:	CC1(C2CCC1(C(=O)C2=CC3=CC=C(C=C3)C=C4C5CCC(C4=O)(C5(C)C)CS(=O)(=O)O)CS(=O)(=O)O)C
Structural class:
Other identifiers:	3,3'-(1,4-phenylenedimethylidyne)bis(7,7-dimethyl-2-oxobicyclo(2.2.1)heptane-1-methanesulfonic acid) Ecamsule Mexoryl SX terephthalylidene dicamphor sulfonic acid

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	50mg	HPLC≥99%	224	2-8℃	in stock	-
Kehua Intelligence	500mg	99%	464	2-8℃	in stock	-
Kehua Intelligence	1g	99%	704	2-8℃	in stock	-
Kehua Intelligence	5g	99%	2640	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 72 76 0 1 0 0 0 0 0999 V2000 7.5111 -0.3872 0.3824 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0365 -3.0549 0.3781 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3933 1.6982 0.0261 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7125 -0.3896 0.0554 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7978 -1.0874 -0.3353 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3493 -4.4655 -0.3792 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3416 -0.9661 1.7030 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5949 1.0495 0.1892 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5715 -3.1206 1.7261 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6540 -2.6887 0.1278 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8810 -0.7074 -0.1939 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1681 -0.6280 -0.0489 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6689 -1.1443 -1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9963 0.4256 -0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6246 -0.5172 -0.1049 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6667 1.5737 0.1501 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5301 -1.2815 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7496 -0.5227 1.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9830 -1.1663 1.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1065 0.9827 1.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5906 0.7880 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8263 0.0997 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0987 0.9194 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1514 1.5576 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2687 -1.0341 -0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0835 -2.0292 -0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5136 -2.6685 -1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6527 -0.5402 -2.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5035 0.1064 -0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4923 0.6897 -2.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4168 2.0609 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2570 2.5659 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9467 2.1916 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8089 2.4370 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2439 2.3194 -1.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3046 2.1837 1.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1449 2.4430 -1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0842 2.3073 1.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5817 -0.6434 -0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1079 2.5440 -0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8449 -2.3233 1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9476 -0.6949 2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6398 -1.1445 1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0229 -0.7725 2.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5267 -2.1567 1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6525 -0.5647 2.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1826 1.1096 1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5913 1.4481 2.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4137 -2.1178 -0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4524 -0.6049 -1.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0733 -2.4960 -0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6699 -2.0348 -1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5580 -3.2342 -0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3054 -3.0669 -1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5516 -2.9020 -1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8223 0.5401 -2.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4296 -0.9958 -3.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6860 -0.7268 -2.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0423 0.9660 -1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9833 -0.1447 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6662 -0.7454 -1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4144 0.8611 -2.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9874 1.5721 -2.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7173 -0.1610 -2.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9503 3.0079 0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6261 3.5864 0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8771 -2.0619 -0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2459 -4.8433 -0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7507 2.3244 -2.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8588 2.0828 2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6959 2.5425 -1.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5876 2.3003 2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 25 1 0 0 0 0 2 6 1 0 0 0 0 2 9 2 0 0 0 0 2 10 2 0 0 0 0 2 26 1 0 0 0 0 3 21 2 0 0 0 0 4 22 2 0 0 0 0 5 67 1 0 0 0 0 6 68 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 21 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 22 1 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 19 1 0 0 0 0 15 23 1 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 16 24 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 31 2 0 0 0 0 24 32 2 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 33 1 0 0 0 0 31 65 1 0 0 0 0 32 34 1 0 0 0 0 32 66 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 37 2 0 0 0 0 34 38 1 0 0 0 0 35 37 1 0 0 0 0 35 69 1 0 0 0 0 36 38 2 0 0 0 0 36 70 1 0 0 0 0 37 71 1 0 0 0 0 38 72 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

[(3E)-3-[[4-[(Z)-[7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid

4.2 InChI

InChI=1S/C28H34O8S2/c1-25(2)21-9-11-27(25,15-37(31,32)33)23(29)19(21)13-17-5-7-18(8-6-17)14-20-22-10-12-28(24(20)30,26(22,3)4)16-38(34,35)36/h5-8,13-14,21-22H,9-12,15-16H2,1-4H3,(H,31,32,33)(H,34,35,36)/b19-13-,20-14+

4.3 InChIKey

HEAHZSUCFKFERC-LRVMPXQBSA-N

4.4 Canonical SMILES

CC1(C2CCC1(C(=O)C2=CC3=CC=C(C=C3)C=C4C5CCC(C4=O)(C5(C)C)CS(=O)(=O)O)CS(=O)(=O)O)C

4.5 Isomeric SMILES

CC1(C\2CCC1(C(=O)/C2=C/C3=CC=C(C=C3)/C=C\4/C5CCC(C4=O)(C5(C)C)CS(=O)(=O)O)CS(=O)(=O)O)C

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)