4-bromothiophene-2-sulfonyl chloride

• ChemBase ID: 257820
• Molecular Formular: C4H2BrClO2S2
• Molecular Mass: 261.54448
• Monoisotopic Mass: 259.83681098
• SMILES: S(=O)(=O)(c1cc(cs1)Br)Cl
• Canonical SMILES: Brc1csc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C4H2BrClO2S2/c5-3-1-4(9-2-3)10(6,7)8/h1-2H
• InChIKey: IMVRMHNCGCAEES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromothiophene-2-sulfonyl chloride
• IUPAC Traditional name: 4-bromothiophene-2-sulfonyl chloride
• Synonyms: 4-bromothiophene-2-sulfonyl chloride; 4-BROMO-2-THIOPHENESULFONYL CHLORIDE

Database IDs

• CAS Number: 185329-76-4
• MDL Number: MFCD01763894
• PubChem SID: 164313730
• PubChem CID: 22485765

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6347394
• LogD (pH = 7.4): 2.6347394
• Log P: 2.6347394
• Molar Refractivity: 44.1407 cm^3
• Polarizability: 18.3449 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.721

Product Information

• Purity: 95%; 98%