5-bromo-3-methyl-1-benzothiophene-2-sulfonyl chloride

• ChemBase ID: 89777
• Molecular Formular: C9H6BrClO2S2
• Molecular Mass: 325.62974
• Monoisotopic Mass: 323.86811111
• SMILES: s1c2c(cc(cc2)Br)c(c1S(=O)(=O)Cl)C
• Canonical SMILES: Brc1ccc2c(c1)c(C)c(s2)S(=O)(=O)Cl
• InChI: InChI=1S/C9H6BrClO2S2/c1-5-7-4-6(10)2-3-8(7)14-9(5)15(11,12)13/h2-4H,1H3
• InChIKey: YSXQHKIUGBLJKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-methyl-1-benzothiophene-2-sulfonyl chloride
• IUPAC Traditional name: 5-bromo-3-methyl-1-benzothiophene-2-sulfonyl chloride
• Synonyms: 5-Bromo-2-(chlorosulphonyl)-3-methylbenzo[b]thiophene; 5-Bromo-3-methyl-1-benzothiophene-2-sulphonyl chloride; 5-Bromo-3-methylbenzo[b]thiophene-2-sulphonyl chloride

Database IDs

• CAS Number: 338797-11-8
• MDL Number: MFCD03094671
• PubChem SID: 162076633
• PubChem CID: 2735591

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2437434
• LogD (pH = 7.4): 4.2437434
• Log P: 4.2437434
• Molar Refractivity: 65.4162 cm^3
• Polarizability: 27.22832 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon