2-(3-bromophenyl)ethane-1-sulfonyl chloride

• ChemBase ID: 814275
• Molecular Formular: C8H8BrClO2S
• Molecular Mass: 283.56992
• Monoisotopic Mass: 281.91169018
• SMILES: C(Cc1cc(ccc1)Br)S(=O)(=O)Cl
• Canonical SMILES: Brc1cccc(c1)CCS(=O)(=O)Cl
• InChI: InChI=1S/C8H8BrClO2S/c9-8-3-1-2-7(6-8)4-5-13(10,11)12/h1-3,6H,4-5H2
• InChIKey: PXNBANXMHMPBAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)ethane-1-sulfonyl chloride
• IUPAC Traditional name: 2-(3-bromophenyl)ethanesulfonyl chloride
• Synonyms: 2-(3-bromophenyl)ethanesulfonyl chloride

Database IDs

• CAS Number: 1196152-18-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.739099
• LogD (pH = 7.4): 2.739099
• Log P: 2.739099
• Molar Refractivity: 57.2174 cm^3
• Polarizability: 23.041016 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%