CAS No.: 79277-27-3 — Thifensulfuron-methyl (甲基噻磺隆)

1. Primary Information

English name:	Thifensulfuron-methyl
CAS No.:	79277-27-3
Molecular formula:	C₁₂H₁₃N₅O₆S₂
Molecular weight:	387.4 g/mol
SMILES:	CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(SC=C2)C(=O)OC
Structural class:
Other identifiers:	thifensulfuron methyl thifensulfuron-methyl

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥98%	240	2-8℃	in stock	-
Kehua Intelligence	1.2ml	1000μg/ml in acetonitrile	416	2-8℃	in stock	-
Kehua Intelligence	5g	95%	240	2-8℃	in stock	-
Kehua Intelligence	25g	95%	720	2-8℃	in stock	-
Kehua Intelligence	100g	95%	1584	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 38 39 0 0 0 0 0 0 0999 V2000 -2.2159 0.4310 1.8321 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8123 1.0414 -2.0475 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9390 1.6507 2.5647 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2446 -0.4973 2.2565 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5566 -1.6624 -1.4367 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4638 1.2966 0.5872 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7648 -2.0881 -0.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6573 1.8742 -1.1309 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 -0.4202 1.5635 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4350 -0.8066 0.8835 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5330 -1.7133 0.3926 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0270 0.5736 -0.1289 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1907 -0.3248 -0.6477 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8169 0.9876 0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3198 0.1580 -0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8160 2.3480 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3378 2.5245 -1.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 0.1320 0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4804 -1.2612 -0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7356 -0.6397 0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7493 -1.4812 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2759 0.6576 -0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7069 -2.6237 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8188 -3.0681 -1.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6875 2.9113 -1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4605 3.1732 0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7467 -1.4149 1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4623 3.4533 -1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2404 -1.7372 1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2491 -2.6500 0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1775 -3.5730 -0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4315 -2.5268 -0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0352 -3.4676 -0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6946 -3.2153 -2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9653 -3.5853 -1.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4043 3.1506 -0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8063 2.6478 -1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1349 3.8068 -1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 5 19 1 0 0 0 0 5 24 1 0 0 0 0 6 18 2 0 0 0 0 7 19 2 0 0 0 0 8 22 1 0 0 0 0 8 25 1 0 0 0 0 9 18 1 0 0 0 0 9 27 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 10 29 1 0 0 0 0 11 20 1 0 0 0 0 11 21 2 0 0 0 0 12 20 2 0 0 0 0 12 22 1 0 0 0 0 13 21 1 0 0 0 0 13 22 2 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 16 26 1 0 0 0 0 17 28 1 0 0 0 0 21 23 1 0 0 0 0 23 30 1 0 0 0 0 23 31 1 0 0 0 0 23 32 1 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

methyl 3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylate

4.2 InChI

InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)

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)