4-bromo-3-methylthiophene-2-sulfonyl chloride

• ChemBase ID: 239022
• Molecular Formular: C5H4BrClO2S2
• Molecular Mass: 275.57106
• Monoisotopic Mass: 273.85246105
• SMILES: c1(S(=O)(=O)Cl)c(c(cs1)Br)C
• Canonical SMILES: Brc1csc(c1C)S(=O)(=O)Cl
• InChI: InChI=1S/C5H4BrClO2S2/c1-3-4(6)2-10-5(3)11(7,8)9/h2H,1H3
• InChIKey: XUFAFAISNKTEQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-methylthiophene-2-sulfonyl chloride
• IUPAC Traditional name: 4-bromo-3-methylthiophene-2-sulfonyl chloride
• Synonyms: 4-bromo-3-methylthiophene-2-sulfonyl chloride

Database IDs

• MDL Number: MFCD22392040
• PubChem SID: 164294932
• PubChem CID: 71695375

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1481607
• LogD (pH = 7.4): 3.1481607
• Log P: 3.1481607
• Molar Refractivity: 49.1819 cm^3
• Polarizability: 20.046785 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.22

Product Information

• Purity: 95%