5-bromo-4-nitrothiophene-2-sulfonyl chloride

• ChemBase ID: 273860
• Molecular Formular: C4HBrClNO4S2
• Molecular Mass: 306.54204
• Monoisotopic Mass: 304.8218892
• SMILES: c1(cc(S(=O)(=O)Cl)sc1Br)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(sc1Br)S(=O)(=O)Cl
• InChI: InChI=1S/C4HBrClNO4S2/c5-4-2(7(8)9)1-3(12-4)13(6,10)11/h1H
• InChIKey: AEGCICFRYFEARP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-nitrothiophene-2-sulfonyl chloride
• IUPAC Traditional name: 5-bromo-4-nitrothiophene-2-sulfonyl chloride
• Synonyms: 5-bromo-4-nitrothiophene-2-sulfonyl chloride

Database IDs

• MDL Number: MFCD18838695
• PubChem SID: 164329770
• PubChem CID: 54592949

CALCULATED PROPERTIES

• Acid pKa: 18.278246
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7407196
• LogD (pH = 7.4): 2.7407196
• Log P: 2.7407196
• Molar Refractivity: 50.6253 cm^3
• Polarizability: 20.584333 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.327

Product Information

• Purity: 95%