CAS 72256-93-0|4-Bromo-3-methylbenzenesulphonyl chloride 97%|4-Bromo-3-methylbenzenesulfonyl chloride|4-bromo-3-methylbenzene-1-sulfonyl chloride|4-bromo-3-methylbenzenesulfonyl chloride|4-Bromo-3-m...

General Information

Structure

Molecular Formula

C₇H₆BrClO₂S

Molecular Mass

269.54334

Exact Mass

267.89604011

Charge

InChI

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

InChIKey

JRNDXUKMWFVEIC-UHFFFAOYSA-N

Canonic Smiles

Brc1ccc(cc1C)S(=O)(=O)Cl

Isomeric Smiles

c1c(c(cc(c1)S(=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

21.137657

Polar Surface Area

34.14

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

4-Bromo-3-methylbenzenesulphonyl chloride 97%4-Bromo-3-methylbenzenesulfonyl chloride4-Bromo-3-methylbenzenesulfonyl chloride6-Bromotoluene-3-sulfonyl chloride4-溴-3-甲基苯磺酰氯6-溴甲苯-3-磺酰基氯4-bromo-3-methylbenzene-1-sulfonyl chloride

IUPAC name

4-bromo-3-methylbenzene-1-sulfonyl chloride

IUPAC Traditional name

4-bromo-3-methylbenzenesulfonyl chloride

Names and Identifiers

Registration numbers

MDL Number

MFCD03094696

PubChem SID

24879511160993068

CAS Number

72256-93-0