2-bromo-4,5-dimethylbenzene-1-sulfonyl chloride

• ChemBase ID: 309437
• Molecular Formular: C8H8BrClO2S
• Molecular Mass: 283.56992
• Monoisotopic Mass: 281.91169018
• SMILES: S(=O)(=O)(c1cc(c(cc1Br)C)C)Cl
• Canonical SMILES: Cc1cc(Br)c(cc1C)S(=O)(=O)Cl
• InChI: InChI=1S/C8H8BrClO2S/c1-5-3-7(9)8(4-6(5)2)13(10,11)12/h3-4H,1-2H3
• InChIKey: LOSWVTPOIIAILQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4,5-dimethylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-bromo-4,5-dimethylbenzenesulfonyl chloride
• Synonyms: 2-bromo-4,5-dimethylbenzenesulfonyl chloride

Database IDs

• CAS Number: 71795-72-7
• MDL Number: MFCD14702917

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7151442
• LogD (pH = 7.4): 3.7151442
• Log P: 3.7151442
• Molar Refractivity: 57.9574 cm^3
• Polarizability: 22.871393 Å^3
• Polar Surface Area: 34.14 Å^2