CAS No.: 27619-97-2 — 1-Octanesulfonic acid, 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro- (3,3,4,4,5,5,6,6,7,7,8,8,8-十三氟辛磺酸)

1. Primary Information

English name:	1-Octanesulfonic acid, 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-
CAS No.:	27619-97-2
Molecular formula:	C₆F₁₃CH₂CH₂SO₃H
Molecular weight:	428.17 g/mol
SMILES:	C(CS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Structural class:
Other identifiers:	1H,1H,2H,2H-perfluorodecanesulphonic acid 1H,1H,2H,2H-perfluorohexanesulfonic acid 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonic acid 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctane-1-sulfonatato

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	10mg	>97%	1704	−20°C	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 30 29 0 0 0 0 0 0 0999 V2000 -4.3466 1.5287 -0.3135 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9545 -2.7159 -1.0301 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2224 -2.8146 0.7963 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5597 -2.0036 -1.3682 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1659 -0.3749 -1.7305 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9346 -0.5474 1.7384 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2987 -2.1542 1.2135 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1587 -1.0195 1.1032 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7382 0.6116 0.8464 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4944 -0.2807 -1.1239 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1017 1.3520 -1.4831 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1286 0.7673 1.3412 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6870 2.3650 1.0350 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3922 2.1709 -0.3108 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4622 1.8980 0.8178 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9872 0.7653 -1.3689 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5658 2.7177 -0.6035 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3678 -1.9438 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7243 -1.1234 -0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4680 -1.2124 0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5560 -0.2334 0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2974 -0.2510 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6483 0.5887 -0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3726 0.4359 0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4778 1.4736 0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6546 0.5234 -0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7622 -0.7965 -0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0520 -0.3079 1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9322 1.0246 1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0959 1.1760 1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 2 0 0 0 0 1 17 2 0 0 0 0 1 24 1 0 0 0 0 2 18 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 21 1 0 0 0 0 10 23 1 0 0 0 0 11 23 1 0 0 0 0 12 25 1 0 0 0 0 13 25 1 0 0 0 0 14 25 1 0 0 0 0 15 30 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 23 25 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonic acid

4.2 InChI

InChI=1S/C8H5F13O3S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H,22,23,24)

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)