3-[(thiophen-2-ylmethyl)sulfamoyl]thiophene-2-carboxylic acid

• ChemBase ID: 267231
• Molecular Formular: C10H9NO4S3
• Molecular Mass: 303.37776
• Monoisotopic Mass: 302.96937077
• SMILES: c1(S(=O)(=O)NCc2sccc2)c(C(=O)O)scc1
• Canonical SMILES: OC(=O)c1sccc1S(=O)(=O)NCc1cccs1
• InChI: InChI=1S/C10H9NO4S3/c12-10(13)9-8(3-5-17-9)18(14,15)11-6-7-2-1-4-16-7/h1-5,11H,6H2,(H,12,13)
• InChIKey: ZQCOOKGBHWVBRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(thiophen-2-ylmethyl)sulfamoyl]thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-[(thiophen-2-ylmethyl)sulfamoyl]thiophene-2-carboxylic acid
• Synonyms: 3-[(thiophen-2-ylmethyl)sulfamoyl]thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD09455215
• PubChem SID: 164323141
• PubChem CID: 17221132

CALCULATED PROPERTIES

• Acid pKa: 3.0644534
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.39272258
• LogD (pH = 7.4): -1.457574
• Log P: 2.0107715
• Molar Refractivity: 68.7612 cm^3
• Polarizability: 26.939657 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 2.313

Product Information

• Purity: 95%