5-bromo-4-chlorothiophene-2-sulfonamide

• ChemBase ID: 237904
• Molecular Formular: C4H3BrClNO2S2
• Molecular Mass: 276.55912
• Monoisotopic Mass: 274.84771002
• SMILES: c1(S(=O)(=O)N)sc(c(c1)Cl)Br
• Canonical SMILES: Clc1cc(sc1Br)S(=O)(=O)N
• InChI: InChI=1S/C4H3BrClNO2S2/c5-4-2(6)1-3(10-4)11(7,8)9/h1H,(H2,7,8,9)
• InChIKey: PRKDIXNPZQMOAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-chlorothiophene-2-sulfonamide
• IUPAC Traditional name: 5-bromo-4-chlorothiophene-2-sulfonamide
• Synonyms: 5-bromo-4-chlorothiophene-2-sulfonamide

Database IDs

• MDL Number: MFCD00177162
• PubChem SID: 164293814
• PubChem CID: 2740062

CALCULATED PROPERTIES

• Acid pKa: 7.481635
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.060517
• LogD (pH = 7.4): 1.8415948
• Log P: 2.0645077
• Molar Refractivity: 46.0691 cm^3
• Polarizability: 19.56577 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 1.8

Product Information

• Purity: 95%