3-amino-4-(propane-2-sulfonyl)thiophene-2-carboxylic acid

• ChemBase ID: 82468
• Molecular Formular: C8H11NO4S2
• Molecular Mass: 249.30724
• Monoisotopic Mass: 249.01294984
• SMILES: S(=O)(=O)(c1csc(c1N)C(=O)O)C(C)C
• Canonical SMILES: OC(=O)c1scc(c1N)S(=O)(=O)C(C)C
• InChI: InChI=1S/C8H11NO4S2/c1-4(2)15(12,13)5-3-14-7(6(5)9)8(10)11/h3-4H,9H2,1-2H3,(H,10,11)
• InChIKey: SZJXLQQZOLCMMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(propane-2-sulfonyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-amino-4-(propane-2-sulfonyl)thiophene-2-carboxylic acid
• Synonyms: 3-amino-4-(isopropylsulphonyl)thiophene-2-carboxylic acid

Database IDs

• CAS Number: 175201-89-5
• MDL Number: MFCD00067949
• PubChem SID: 162069587
• PubChem CID: 2778609

CALCULATED PROPERTIES

• Acid pKa: 4.044959
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.1835135
• LogD (pH = 7.4): -1.849863
• Log P: 1.2828541
• Molar Refractivity: 57.9095 cm^3
• Polarizability: 22.334093 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true