5-(benzylsulfamoyl)-2-hydroxybenzoic acid

• ChemBase ID: 228476
• Molecular Formular: C14H13NO5S
• Molecular Mass: 307.32172
• Monoisotopic Mass: 307.05144352
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)O)NCc1ccccc1
• Canonical SMILES: OC(=O)c1cc(ccc1O)S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C14H13NO5S/c16-13-7-6-11(8-12(13)14(17)18)21(19,20)15-9-10-4-2-1-3-5-10/h1-8,15-16H,9H2,(H,17,18)
• InChIKey: JIVAENNOJFLNHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzylsulfamoyl)-2-hydroxybenzoic acid
• IUPAC Traditional name: 5-(benzylsulfamoyl)-2-hydroxybenzoic acid
• Synonyms: 5-Benzylsulfamoyl-2-hydroxy-benzoic acid

Database IDs

• MDL Number: MFCD02708236
• PubChem SID: 164284386
• PubChem CID: 3684974

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.982755
• Log P: 2.5314434
• Molar Refractivity: 76.9623 cm^3
• Polarizability: 30.031511 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 2.436278
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.4048452

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.184

Product Information

• Purity: 95%