methyl 3-amino-4-(benzenesulfonyl)thiophene-2-carboxylate

• ChemBase ID: 82409
• Molecular Formular: C12H11NO4S2
• Molecular Mass: 297.35004
• Monoisotopic Mass: 297.01294984
• SMILES: S(=O)(=O)(c1csc(c1N)C(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)c1scc(c1N)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C12H11NO4S2/c1-17-12(14)11-10(13)9(7-18-11)19(15,16)8-5-3-2-4-6-8/h2-7H,13H2,1H3
• InChIKey: RMDFXHNYCGZJPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-4-(benzenesulfonyl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-4-(benzenesulfonyl)thiophene-2-carboxylate
• Synonyms: Methyl 3-amino-4-(phenylsulphonyl)thiophene-2-carboxylate; methyl 3-amino-4-(phenylsulfonyl)thiophene-2-carboxylate

Database IDs

• CAS Number: 175201-55-5
• MDL Number: MFCD00067908
• PubChem SID: 162069528
• PubChem CID: 2778504

CALCULATED PROPERTIES

• Acid pKa: 18.567095
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6655128
• LogD (pH = 7.4): 2.6655128
• Log P: 2.6655128
• Molar Refractivity: 73.2058 cm^3
• Polarizability: 28.697086 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Harmful

Product Information

• Purity: 97%