5-carbamoyl-2-methylthiophene-3-sulfonyl chloride

• ChemBase ID: 246698
• Molecular Formular: C6H6ClNO3S2
• Molecular Mass: 239.69974
• Monoisotopic Mass: 238.94776274
• SMILES: c1(S(=O)(=O)Cl)cc(sc1C)C(=O)N
• Canonical SMILES: NC(=O)c1sc(c(c1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C6H6ClNO3S2/c1-3-5(13(7,10)11)2-4(12-3)6(8)9/h2H,1H3,(H2,8,9)
• InChIKey: QKOCVZSFZZFVKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-carbamoyl-2-methylthiophene-3-sulfonyl chloride
• IUPAC Traditional name: 5-carbamoyl-2-methylthiophene-3-sulfonyl chloride
• Synonyms: 5-carbamoyl-2-methylthiophene-3-sulfonyl chloride

Database IDs

• PubChem SID: 164302608
• PubChem CID: 71758053

CALCULATED PROPERTIES

• Acid pKa: 12.788173
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3289313
• LogD (pH = 7.4): 1.3289329
• Log P: 1.3289313
• Molar Refractivity: 51.2768 cm^3
• Polarizability: 19.934958 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): -1.004

Product Information

• Purity: 95%