4-(4-bromophenyl)benzene-1-sulfonyl chloride

• ChemBase ID: 245274
• Molecular Formular: C12H8BrClO2S
• Molecular Mass: 331.61272
• Monoisotopic Mass: 329.91169018
• SMILES: S(=O)(=O)(c1ccc(c2ccc(cc2)Br)cc1)Cl
• Canonical SMILES: Brc1ccc(cc1)c1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C12H8BrClO2S/c13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)17(14,15)16/h1-8H
• InChIKey: SSBVDUAYXSMLTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(4-bromophenyl)benzenesulfonyl chloride
• Synonyms: 4-(4-bromophenyl)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD03424841
• PubChem SID: 164301184
• PubChem CID: 2756845

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.335527
• LogD (pH = 7.4): 4.335527
• Log P: 4.335527
• Molar Refractivity: 73.0112 cm^3
• Polarizability: 30.041811 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.921

Product Information

• Purity: 95%