5-{[(4-chlorophenyl)formamido]methyl}thiophene-2-sulfonyl chloride

• ChemBase ID: 89202
• Molecular Formular: C12H9Cl2NO3S2
• Molecular Mass: 350.24076
• Monoisotopic Mass: 348.94009051
• SMILES: s1c(ccc1S(=O)(=O)Cl)CNC(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)NCc1ccc(s1)S(=O)(=O)Cl
• InChI: InChI=1S/C12H9Cl2NO3S2/c13-9-3-1-8(2-4-9)12(16)15-7-10-5-6-11(19-10)20(14,17)18/h1-6H,7H2,(H,15,16)
• InChIKey: HWAXMFYECKQLDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(4-chlorophenyl)formamido]methyl}thiophene-2-sulfonyl chloride
• IUPAC Traditional name: 5-{[(4-chlorophenyl)formamido]methyl}thiophene-2-sulfonyl chloride
• Synonyms: 5-{[(4-chlorobenzoyl)amino]methyl}thiophene-2-sulfonyl chloride; 2-{[(4-Chlorobenzoyl)amino]methyl}-5-(chlorosulphonyl)thiophene; 4-Chloro-N-{[5-(chlorosulphonyl)thien-2-yl]methyl}benzamide; 5-{[(4-Chlorobenzoyl)amino]methyl}thiophene-2-sulphonyl chloride

Database IDs

• CAS Number: 166964-34-7
• MDL Number: MFCD00084934
• PubChem SID: 162076085
• PubChem CID: 2735713

CALCULATED PROPERTIES

• Acid pKa: 14.480753
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4012601
• LogD (pH = 7.4): 3.4012604
• Log P: 3.4012604
• Molar Refractivity: 79.6945 cm^3
• Polarizability: 31.371044 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131-135°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%