3-[(benzyloxy)sulfamoyl]benzoic acid

• ChemBase ID: 240409
• Molecular Formular: C14H13NO5S
• Molecular Mass: 307.32172
• Monoisotopic Mass: 307.05144352
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1)NOCc1ccccc1
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)NOCc1ccccc1
• InChI: InChI=1S/C14H13NO5S/c16-14(17)12-7-4-8-13(9-12)21(18,19)15-20-10-11-5-2-1-3-6-11/h1-9,15H,10H2,(H,16,17)
• InChIKey: WEBVGKZVLZQEJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(benzyloxy)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-(benzyloxysulfamoyl)benzoic acid
• Synonyms: 3-{[(benzyloxy)amino]sulfonyl}benzoic acid

Database IDs

• MDL Number: MFCD06359998
• PubChem SID: 164296319
• PubChem CID: 2529534

CALCULATED PROPERTIES

• Acid pKa: 3.7367806
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.57335746
• LogD (pH = 7.4): -0.9281899
• Log P: 2.3361115
• Molar Refractivity: 76.3316 cm^3
• Polarizability: 30.110157 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.008

Product Information

• Purity: 95%