3-[2-(hydroxymethyl)phenyl]-5-[(propan-2-yl)sulfamoyl]benzoic acid

• ChemBase ID: 595135
• Molecular Formular: C17H19NO5S
• Molecular Mass: 349.40146
• Monoisotopic Mass: 349.09839371
• SMILES: S(=O)(=O)(c1cc(cc(C(=O)O)c1)c1c(CO)cccc1)NC(C)C
• Canonical SMILES: OCc1ccccc1c1cc(cc(c1)S(=O)(=O)NC(C)C)C(=O)O
• InChI: InChI=1S/C17H19NO5S/c1-11(2)18-24(22,23)15-8-13(7-14(9-15)17(20)21)16-6-4-3-5-12(16)10-19/h3-9,11,18-19H,10H2,1-2H3,(H,20,21)
• InChIKey: CBGOXHROGZQCKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(hydroxymethyl)phenyl]-5-[(propan-2-yl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[2-(hydroxymethyl)phenyl]-5-(isopropylsulfamoyl)benzoic acid
• Synonyms: 2'-(hydroxymethyl)-5-[(isopropylamino)sulfonyl]biphenyl-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6661372
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.2822689
• LogD (pH = 7.4): -1.2057458
• Log P: 2.113794
• Molar Refractivity: 91.4883 cm^3
• Polarizability: 36.85484 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.69
• LOG S: -4.04
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 5