2-Bromo-4-(Trifluoromethyl)Benzenesulfonamide

CAS: 351003-63-9 | C7H5BrF3NO2S

2D Structure

Loading 3D structure...

CAS Registry Number: 351003-63-9

Molecular Formula: C7H5BrF3NO2S

Molecular Mass: 304.09 g/mol

2-Bromo-4-(Trifluoromethyl)Benzenesulfonamide

Benzenesulfonamide, 2-bromo-4-(trifluoromethyl)-

2-Bromo-4-(trifluoromethyl)benzenesulfonamide

2-Bromo-4-trifluoromethylbenzenesulfonamide

SMILES:

NS(=O)(=O)c1ccc(C(F)(F)F)cc1Br

InChI=1S/C7H5BrF3NO2S/c8-5-3-4(7(9,10)11)1-2-6(5)15(12,13)14/h1-3H,(H2,12,13,14)

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	304.09 g/mol	CAS Common Chemistry
	304.08699999999993 g/mol	RDKit
	302.91764616 g/mol	RDKit
	304.087 g/mol	RDKit
	304.08 g/mol	chempirical lib
Canonical SMILES	O=S(=O)(N)C1=CC=C(C=C1Br)C(F)(F)F	CAS Common Chemistry
InChI	InChI=1S/C7H5BrF3NO2S/c8-5-3-4(7(9,10)11)1-2-6(5)15(12,13)14/h1-3H,(H2,12,13,14)	CAS Common Chemistry
InChI Key	InChIKey=IJUIBMWZUXWVLI-UHFFFAOYSA-N	CAS Common Chemistry
Name	2-Bromo-4-(trifluoromethyl)benzenesulfonamide	CAS Common Chemistry
Heavy Atom Count	15	RDKit
Hydrogen Bond Acceptors	2	RDKit
	3	chempirical lib
Hydrogen Bond Donors	1	RDKit
	2	chempirical lib
Rotatable Bonds	1	RDKit
	2	chempirical lib
Aromatic Ring Count	1	RDKit
Topological Polar Surface Area	60.160000000000004 Å²	RDKit
	60.16 Å²	RDKit
	92.16 Å²	chempirical lib
LogP	2.1153000000000004	RDKit
	2.1153	RDKit
	2.95	chempirical lib
Molar Refractivity	50.51720000000001	RDKit
Ring Count	1	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.1429	RDKit
	0.14	chempirical lib