5-(methylsulfamoyl)-2-(thiophen-2-yl)benzoic acid

• ChemBase ID: 260007
• Molecular Formular: C12H11NO4S2
• Molecular Mass: 297.35004
• Monoisotopic Mass: 297.01294984
• SMILES: S(=O)(=O)(c1cc(c(c2sccc2)cc1)C(=O)O)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(c(c1)C(=O)O)c1cccs1
• InChI: InChI=1S/C12H11NO4S2/c1-13-19(16,17)8-4-5-9(10(7-8)12(14)15)11-3-2-6-18-11/h2-7,13H,1H3,(H,14,15)
• InChIKey: PUOCKBRDRBVSBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methylsulfamoyl)-2-(thiophen-2-yl)benzoic acid
• IUPAC Traditional name: 5-(methylsulfamoyl)-2-(thiophen-2-yl)benzoic acid
• Synonyms: 5-(methylsulfamoyl)-2-(thiophen-2-yl)benzoic acid

Database IDs

• MDL Number: MFCD09042453
• PubChem SID: 164315917
• PubChem CID: 16768837

CALCULATED PROPERTIES

• Acid pKa: 3.1840048
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4074036
• LogD (pH = 7.4): -1.5640861
• Log P: 1.8849089
• Molar Refractivity: 72.3949 cm^3
• Polarizability: 29.419758 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 2.002

Product Information

• Purity: 95%