4-{[2-(thiophen-2-yl)ethyl]sulfamoyl}benzoic acid

• ChemBase ID: 255170
• Molecular Formular: C13H13NO4S2
• Molecular Mass: 311.37662
• Monoisotopic Mass: 311.0285999
• SMILES: S(=O)(=O)(c1ccc(C(=O)O)cc1)NCCc1sccc1
• Canonical SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)NCCc1cccs1
• InChI: InChI=1S/C13H13NO4S2/c15-13(16)10-3-5-12(6-4-10)20(17,18)14-8-7-11-2-1-9-19-11/h1-6,9,14H,7-8H2,(H,15,16)
• InChIKey: YAGWDFOAVUUGTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(thiophen-2-yl)ethyl]sulfamoyl}benzoic acid
• IUPAC Traditional name: 4-{[2-(thiophen-2-yl)ethyl]sulfamoyl}benzoic acid
• Synonyms: 4-{[(2-thien-2-ylethyl)amino]sulfonyl}benzoic acid

Database IDs

• MDL Number: MFCD09971467
• PubChem SID: 164311080
• PubChem CID: 25658241

CALCULATED PROPERTIES

• Acid pKa: 3.5390816
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.43247616
• LogD (pH = 7.4): -0.9771737
• Log P: 2.3865511
• Molar Refractivity: 76.7367 cm^3
• Polarizability: 29.944773 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.875

Product Information

• Purity: 95%