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

• ChemBase ID: 238726
• Molecular Formular: C12H11NO5S
• Molecular Mass: 281.28444
• Monoisotopic Mass: 281.03579346
• SMILES: S(=O)(=O)(NCc1occc1)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)NCc1ccco1
• InChI: InChI=1S/C12H11NO5S/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: WGFFBVJRQFLJBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04201335
• PubChem SID: 164294636
• PubChem CID: 972732

CALCULATED PROPERTIES

• Acid pKa: 3.7452347
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5098536
• LogD (pH = 7.4): -2.0420318
• Log P: 1.2452554
• Molar Refractivity: 67.3723 cm^3
• Polarizability: 26.345627 Å^3
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 2.076

Product Information

• Purity: 95%