3-(3-methoxyphenyl)-5-(pyrrolidine-1-sulfonyl)benzoic acid

• ChemBase ID: 465057
• Molecular Formular: C18H19NO5S
• Molecular Mass: 361.41216
• Monoisotopic Mass: 361.09839371
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1cc(OC)ccc1)N1CCCC1
• Canonical SMILES: COc1cccc(c1)c1cc(cc(c1)S(=O)(=O)N1CCCC1)C(=O)O
• InChI: InChI=1S/C18H19NO5S/c1-24-16-6-4-5-13(10-16)14-9-15(18(20)21)12-17(11-14)25(22,23)19-7-2-3-8-19/h4-6,9-12H,2-3,7-8H2,1H3,(H,20,21)
• InChIKey: LDDZRQJWIFSFRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-5-(pyrrolidine-1-sulfonyl)benzoic acid
• IUPAC Traditional name: 3-(3-methoxyphenyl)-5-(pyrrolidine-1-sulfonyl)benzoic acid
• Synonyms: 3'-methoxy-5-(pyrrolidin-1-ylsulfonyl)biphenyl-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6664064
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7483062
• LogD (pH = 7.4): -0.73913354
• Log P: 2.5795631
• Molar Refractivity: 94.4059 cm^3
• Polarizability: 38.030544 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: 3.57
• LOG S: -4.88
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 4