3-[(thiophen-2-ylmethyl)sulfamoyl]benzoic acid

• ChemBase ID: 245617
• Molecular Formular: C12H11NO4S2
• Molecular Mass: 297.35004
• Monoisotopic Mass: 297.01294984
• SMILES: S(=O)(=O)(NCc1sccc1)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)NCc1cccs1
• InChI: InChI=1S/C12H11NO4S2/c14-12(15)9-3-1-5-11(7-9)19(16,17)13-8-10-4-2-6-18-10/h1-7,13H,8H2,(H,14,15)
• InChIKey: YWQWSEFRORVSOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
• Synonyms: 3-{[(thien-2-ylmethyl)amino]sulfonyl}benzoic acid

Database IDs

• MDL Number: MFCD04201334
• PubChem SID: 164301527
• PubChem CID: 647810

CALCULATED PROPERTIES

• Acid pKa: 3.7452574
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3428031
• LogD (pH = 7.4): -1.1893818
• Log P: 2.0978901
• Molar Refractivity: 71.8713 cm^3
• Polarizability: 28.11825 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 2.546

Product Information

• Purity: 95%