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

• ChemBase ID: 284012
• Molecular Formular: C7H6BrClO2S
• Molecular Mass: 269.54334
• Monoisotopic Mass: 267.89604011
• SMILES: S(=O)(=O)(c1cc(c(cc1)C)Br)Cl
• Canonical SMILES: Cc1ccc(cc1Br)S(=O)(=O)Cl
• InChI: InChI=1S/C7H6BrClO2S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,1H3
• InChIKey: WAABTFILMSXGKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-bromo-4-methylbenzenesulfonyl chloride
• Synonyms: 3-bromo-4-methylbenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD12922946
• PubChem SID: 180669543
• PubChem CID: 22465334

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2017229
• LogD (pH = 7.4): 3.2017229
• Log P: 3.2017229
• Molar Refractivity: 52.9162 cm^3
• Polarizability: 21.13795 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 1.532

Product Information

• Purity: 95%