methyl 3-(4-methylbenzenesulfonamido)thiophene-2-carboxylate

• ChemBase ID: 42127
• Molecular Formular: C13H13NO4S2
• Molecular Mass: 311.37662
• Monoisotopic Mass: 311.0285999
• SMILES: S(=O)(=O)(Nc1c(C(=O)OC)scc1)c1ccc(cc1)C
• Canonical SMILES: COC(=O)c1sccc1NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C13H13NO4S2/c1-9-3-5-10(6-4-9)20(16,17)14-11-7-8-19-12(11)13(15)18-2/h3-8,14H,1-2H3
• InChIKey: JTRQMORGBIFWFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-methylbenzenesulfonamido)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-(4-methylbenzenesulfonamido)thiophene-2-carboxylate
• Synonyms: Methyl 3-{[(4-methylphenyl)sulfonyl]amino}-2-thiophenecarboxylate

Database IDs

• CAS Number: 79128-72-6
• MDL Number: MFCD00178119
• PubChem SID: 162046890
• PubChem CID: 2808148

CALCULATED PROPERTIES

• Acid pKa: 6.7752585
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.870859
• LogD (pH = 7.4): 2.3439238
• Log P: 2.8906908
• Molar Refractivity: 76.8466 cm^3
• Polarizability: 30.120878 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 151 °C; 147-151°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%