3-[(1H-indazol-4-yl)sulfamoyl]thiophene-2-carboxylic acid

• ChemBase ID: 245468
• Molecular Formular: C12H9N3O4S2
• Molecular Mass: 323.34756
• Monoisotopic Mass: 323.00344778
• SMILES: S(=O)(=O)(c1c(C(=O)O)scc1)Nc1c2c([nH]nc2)ccc1
• Canonical SMILES: OC(=O)c1sccc1S(=O)(=O)Nc1cccc2c1cn[nH]2
• InChI: InChI=1S/C12H9N3O4S2/c16-12(17)11-10(4-5-20-11)21(18,19)15-9-3-1-2-8-7(9)6-13-14-8/h1-6,15H,(H,13,14)(H,16,17)
• InChIKey: VOHVBSFTDIFOKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1H-indazol-4-yl)sulfamoyl]thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-[(1H-indazol-4-yl)sulfamoyl]thiophene-2-carboxylic acid
• Synonyms: 3-[(1H-indazol-4-yl)sulfamoyl]thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD23144072
• PubChem SID: 164301378
• PubChem CID: 60934590

CALCULATED PROPERTIES

• Acid pKa: 3.074388
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0595437
• LogD (pH = 7.4): -2.5385818
• Log P: 1.1914856
• Molar Refractivity: 77.0514 cm^3
• Polarizability: 30.61866 Å^3
• Polar Surface Area: 112.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.213

Product Information

• Purity: 95%