CAS 139937-37-4|4-Bromo-2-methylbenzenesulfonyl chloride|4-bromo-2-methylbenzenesulfonyl chloride|4-bromo-2-methylbenzene-1-sulfonyl chloride|4-Bromo-2-methylbenzenesulphonyl chloride|5-Bromo-2-(chl...

General Information

Structure

Molecular Formula

C₇H₆BrClO₂S

Molecular Mass

269.54334

Exact Mass

267.89604011

Charge

InChI

InChI=1S/C7H6BrClO2S/c1-5-4-6(8)2-3-7(5)12(9,10)11/h2-4H,1H3

InChIKey

KNBSFUSBZNMAKU-UHFFFAOYSA-N

Canonic Smiles

Brc1ccc(c(c1)C)S(=O)(=O)Cl

Isomeric Smiles

c1cc(cc(c1S(=O)(=O)Cl)C)Br

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

3.2017229

LogD (pH = 7.4)

3.2017229

Log P

3.2017229

Molar Refractivity

52.9162

Polarizability

21.13789

Polar Surface Area

34.14

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

4-Bromo-2-methylbenzenesulfonyl chloride4-Bromo-2-methylbenzenesulphonyl chloride5-Bromo-2-(chlorosulphonyl)toluene4-bromo-2-methylbenzene-1-sulfonyl chloride4-Bromo-2-methylbenzenesulfonyl chloride2-methyl-4-bromobenzenesulfonyl chloride4-溴-2-甲基苯磺酰氯

IUPAC Traditional name

4-bromo-2-methylbenzenesulfonyl chloride

IUPAC name

4-bromo-2-methylbenzene-1-sulfonyl chloride

Names and Identifiers

Registration numbers

CAS Number

139937-37-4

MDL Number

MFCD00219927MFCD01365820

PubChem SID

160973654