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

• ChemBase ID: 10843
• Molecular Formular: C12H11NO5S
• Molecular Mass: 281.28444
• Monoisotopic Mass: 281.03579346
• SMILES: S(=O)(=O)(NCc1occc1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)NCc1ccco1
• InChI: InChI=1S/C12H11NO5S/c14-12(15)9-3-5-11(6-4-9)19(16,17)13-8-10-2-1-7-18-10/h1-7,13H,8H2,(H,14,15)
• InChIKey: CJLFFVZIOLBAGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(furan-2-ylmethyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-[(furan-2-ylmethyl)sulfamoyl]benzoic acid
• Synonyms: 4-[(Furan-2-ylmethyl)-sulfamoyl]benzoic acid; 4-[(Furan-2-ylmethyl)-sulfamoyl]-benzoic acid

Database IDs

• CAS Number: 321979-08-2
• MDL Number: MFCD00786071
• PubChem SID: 160974150
• PubChem CID: 681525

CALCULATED PROPERTIES

• Acid pKa: 3.5379343
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.70992476
• LogD (pH = 7.4): -2.118852
• Log P: 1.2452554
• Molar Refractivity: 67.3723 cm^3
• Polarizability: 26.346214 Å^3
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 2.076

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%