3-[2-(hydroxymethyl)phenyl]-5-(pyrrolidine-1-sulfonyl)benzoic acid

• ChemBase ID: 568597
• Molecular Formular: C18H19NO5S
• Molecular Mass: 361.41216
• Monoisotopic Mass: 361.09839371
• SMILES: S(=O)(=O)(c1cc(cc(C(=O)O)c1)c1c(CO)cccc1)N1CCCC1
• Canonical SMILES: OCc1ccccc1c1cc(cc(c1)S(=O)(=O)N1CCCC1)C(=O)O
• InChI: InChI=1S/C18H19NO5S/c20-12-13-5-1-2-6-17(13)14-9-15(18(21)22)11-16(10-14)25(23,24)19-7-3-4-8-19/h1-2,5-6,9-11,20H,3-4,7-8,12H2,(H,21,22)
• InChIKey: HKYHOTYMOSUZAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(hydroxymethyl)phenyl]-5-(pyrrolidine-1-sulfonyl)benzoic acid
• IUPAC Traditional name: 3-[2-(hydroxymethyl)phenyl]-5-(pyrrolidine-1-sulfonyl)benzoic acid
• Synonyms: 2'-(hydroxymethyl)-5-(pyrrolidin-1-ylsulfonyl)biphenyl-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6652694
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.1375295
• LogD (pH = 7.4): -1.3492489
• Log P: 1.9698846
• Molar Refractivity: 94.7586 cm^3
• Polarizability: 37.969448 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.62
• LOG S: -4.07
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 4