5-sulfamoylthiophene-2-carboxylic acid

• ChemBase ID: 265442
• Molecular Formular: C5H5NO4S2
• Molecular Mass: 207.2275
• Monoisotopic Mass: 206.96599965
• SMILES: S(=O)(=O)(c1sc(cc1)C(=O)O)N
• Canonical SMILES: OC(=O)c1ccc(s1)S(=O)(=O)N
• InChI: InChI=1S/C5H5NO4S2/c6-12(9,10)4-2-1-3(11-4)5(7)8/h1-2H,(H,7,8)(H2,6,9,10)
• InChIKey: UNYIGTMICVNVJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-sulfamoylthiophene-2-carboxylic acid
• IUPAC Traditional name: 5-sulfamoylthiophene-2-carboxylic acid
• Synonyms: 5-sulfamoylthiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD12823330
• PubChem SID: 164321352
• PubChem CID: 341066

CALCULATED PROPERTIES

• Acid pKa: 3.2551658
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9096205
• LogD (pH = 7.4): -3.1260722
• Log P: 0.31573683
• Molar Refractivity: 41.5219 cm^3
• Polarizability: 16.94265 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 0.205

Product Information

• Purity: 95%