2-bromo-3-(trifluoromethyl)benzene-1-sulfonyl chloride

• ChemBase ID: 94013
• Molecular Formular: C7H3BrClF3O2S
• Molecular Mass: 323.5147296
• Monoisotopic Mass: 321.86777468
• SMILES: S(=O)(=O)(c1c(c(ccc1)C(F)(F)F)Br)Cl
• Canonical SMILES: Brc1c(cccc1S(=O)(=O)Cl)C(F)(F)F
• InChI: InChI=1S/C7H3BrClF3O2S/c8-6-4(7(10,11)12)2-1-3-5(6)15(9,13)14/h1-3H
• InChIKey: AWLHRPVOQDBLGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-(trifluoromethyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-bromo-3-(trifluoromethyl)benzenesulfonyl chloride
• Synonyms: 2-Bromo-3-(trifluoromethyl)benzenesulphonyl chloride

Database IDs

• MDL Number: MFCD03425151
• PubChem SID: 162080668
• PubChem CID: 2782908

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.56615
• LogD (pH = 7.4): 3.56615
• Log P: 3.56615
• Molar Refractivity: 53.8487 cm^3
• Polarizability: 21.056288 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true