5-(methylcarbamoyl)thiophene-3-sulfonyl chloride

• ChemBase ID: 308559
• Molecular Formular: C6H6ClNO3S2
• Molecular Mass: 239.69974
• Monoisotopic Mass: 238.94776274
• SMILES: S(=O)(=O)(c1cc(sc1)C(=O)NC)Cl
• Canonical SMILES: CNC(=O)c1scc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C6H6ClNO3S2/c1-8-6(9)5-2-4(3-12-5)13(7,10)11/h2-3H,1H3,(H,8,9)
• InChIKey: IDELKMMSLSKSLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methylcarbamoyl)thiophene-3-sulfonyl chloride
• IUPAC Traditional name: 5-(methylcarbamoyl)thiophene-3-sulfonyl chloride
• Synonyms: 5-[(methylamino)carbonyl]-3-thiophenesulfonyl chloride

Database IDs

• CAS Number: 1060817-61-9
• MDL Number: MFCD11053992

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.90674657
• LogD (pH = 7.4): 0.9067441
• Log P: 0.90674657
• Molar Refractivity: 51.1172 cm^3
• Polarizability: 20.00601 Å^3
• Polar Surface Area: 63.24 Å^2