3-acetyl-5-chlorothiophene-2-sulfonamide

• ChemBase ID: 804571
• Molecular Formular: C6H6ClNO3S2
• Molecular Mass: 239.69974
• Monoisotopic Mass: 238.94776274
• SMILES: s1c(c(cc1Cl)C(=O)C)S(=O)(=O)N
• Canonical SMILES: Clc1cc(c(s1)S(=O)(=O)N)C(=O)C
• InChI: InChI=1S/C6H6ClNO3S2/c1-3(9)4-2-5(7)12-6(4)13(8,10)11/h2H,1H3,(H2,8,10,11)
• InChIKey: ODLFFSHLXVZFPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-5-chlorothiophene-2-sulfonamide
• IUPAC Traditional name: 3-acetyl-5-chlorothiophene-2-sulfonamide
• Synonyms: 3-ACETYL-5-CHLORO-THIOPHENE-2-SULFONIC ACID AMIDE

Database IDs

• CAS Number: 160982-10-5

CALCULATED PROPERTIES

• Acid pKa: 7.54359
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8499399
• LogD (pH = 7.4): 0.652461
• Log P: 0.8534027
• Molar Refractivity: 48.8491 cm^3
• Polarizability: 20.230268 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%