2-[1-(2-methoxybenzenesulfonyl)pyrrolidin-3-yl]benzoic acid

• ChemBase ID: 825748
• Molecular Formular: C18H19NO5S
• Molecular Mass: 361.41216
• Monoisotopic Mass: 361.09839371
• SMILES: S(=O)(=O)(N1CC(c2c(C(=O)O)cccc2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1S(=O)(=O)N1CCC(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C18H19NO5S/c1-24-16-8-4-5-9-17(16)25(22,23)19-11-10-13(12-19)14-6-2-3-7-15(14)18(20)21/h2-9,13H,10-12H2,1H3,(H,20,21)
• InChIKey: LREQPABZTUUMON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-methoxybenzenesulfonyl)pyrrolidin-3-yl]benzoic acid
• IUPAC Traditional name: 2-[1-(2-methoxybenzenesulfonyl)pyrrolidin-3-yl]benzoic acid
• Synonyms: 2-{1-[(2-methoxyphenyl)sulfonyl]-3-pyrrolidinyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8782032
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.80440366
• LogD (pH = 7.4): -0.7936012
• Log P: 2.4311147
• Molar Refractivity: 93.8363 cm^3
• Polarizability: 36.712917 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.05
• LOG S: -4.44
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 4