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

• ChemBase ID: 309396
• Molecular Formular: C8H8BrClO2S
• Molecular Mass: 283.56992
• Monoisotopic Mass: 281.91169018
• SMILES: S(=O)(=O)(c1cc(c(cc1C)C)Br)Cl
• Canonical SMILES: Cc1cc(C)c(cc1S(=O)(=O)Cl)Br
• InChI: InChI=1S/C8H8BrClO2S/c1-5-3-6(2)8(4-7(5)9)13(10,11)12/h3-4H,1-2H3
• InChIKey: PVNIDZKWTRPCOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 72256-96-3
• MDL Number: MFCD16556139

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: 22.869192 Å^3
• Polar Surface Area: 34.14 Å^2