Benzoic Acid, 3-[[(2,6-Difluorophenyl)Sulfonyl]Amino]-2-Fluoro-, Methyl Ester

CAS: 1195768-19-4 | C14H10F3NO4S

Loading 3D structure...

CAS Registry Number: 1195768-19-4

Molecular Formula: C14H10F3NO4S

Molecular Mass: 345.30 g/mol

Benzoic Acid, 3-[[(2,6-Difluorophenyl)Sulfonyl]Amino]-2-Fluoro-, Methyl Ester

Benzoic acid, 3-[[(2,6-difluorophenyl)sulfonyl]amino]-2-fluoro-, methyl ester

Methyl 3-[[(2,6-difluorophenyl)sulfonyl]amino]-2-fluorobenzoate

COC(=O)c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F

InChI=1S/C14H10F3NO4S/c1-22-14(19)8-4-2-7-11(12(8)17)18-23(20,21)13-9(15)5-3-6-10(13)16/h2-7,18H,1H3

NMR, IR, and Mass spectral data

1H NMR

13C NMR

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	345.30 g/mol	CAS Common Chemistry
	345.298 g/mol	RDKit
	345.02826346 g/mol	RDKit
Canonical SMILES	O=C(OC)C=1C=CC=C(NS(=O)(=O)C=2C(F)=CC=CC2F)C1F	CAS Common Chemistry
InChI	InChI=1S/C14H10F3NO4S/c1-22-14(19)8-4-2-7-11(12(8)17)18-23(20,21)13-9(15)5-3-6-10(13)16/h2-7,18H,1H3	CAS Common Chemistry
InChI Key	InChIKey=COSCWKICERLCEK-UHFFFAOYSA-N	CAS Common Chemistry
Name	Benzoic acid, 3-[[(2,6-difluorophenyl)sulfonyl]amino]-2-fluoro-, methyl ester	CAS Common Chemistry
Heavy Atom Count	23	RDKit
Hydrogen Bond Acceptors	4	RDKit
Hydrogen Bond Donors	1	RDKit
Rotatable Bonds	4	RDKit
Aromatic Ring Count	2	RDKit
Topological Polar Surface Area	72.47 Å²	RDKit
LogP	2.6913	RDKit
Molar Refractivity	74.90600000000002	RDKit