5-[(3-sulfamoylphenyl)carbamoyl]thiophene-2-carboxylic acid

• ChemBase ID: 268136
• Molecular Formular: C12H10N2O5S2
• Molecular Mass: 326.3482
• Monoisotopic Mass: 326.00311343
• SMILES: S(=O)(=O)(c1cc(NC(=O)c2sc(cc2)C(=O)O)ccc1)N
• Canonical SMILES: O=C(c1ccc(s1)C(=O)O)Nc1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C12H10N2O5S2/c13-21(18,19)8-3-1-2-7(6-8)14-11(15)9-4-5-10(20-9)12(16)17/h1-6H,(H,14,15)(H,16,17)(H2,13,18,19)
• InChIKey: RIYPAVPHPBBWBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-sulfamoylphenyl)carbamoyl]thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-[(3-sulfamoylphenyl)carbamoyl]thiophene-2-carboxylic acid
• Synonyms: 5-[(3-sulfamoylphenyl)carbamoyl]thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD13699330
• PubChem SID: 164324046
• PubChem CID: 43453103

CALCULATED PROPERTIES

• Acid pKa: 3.2863328
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.8218246
• LogD (pH = 7.4): -2.0612838
• Log P: 1.374065
• Molar Refractivity: 77.6796 cm^3
• Polarizability: 29.438738 Å^3
• Polar Surface Area: 126.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 308 - 310°C
• Hydrophobicity(logP): 0.778

Product Information

• Purity: 95%