3-(2-carboxyphenyl)-5-(morpholine-4-sulfonyl)benzoic acid

• ChemBase ID: 509923
• Molecular Formular: C18H17NO7S
• Molecular Mass: 391.39508
• Monoisotopic Mass: 391.07257289
• SMILES: S(=O)(=O)(c1cc(c2c(C(=O)O)cccc2)cc(C(=O)O)c1)N1CCOCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)c1ccccc1C(=O)O
• InChI: InChI=1S/C18H17NO7S/c20-17(21)13-9-12(15-3-1-2-4-16(15)18(22)23)10-14(11-13)27(24,25)19-5-7-26-8-6-19/h1-4,9-11H,5-8H2,(H,20,21)(H,22,23)
• InChIKey: RAVYKUUTHNUOQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-carboxyphenyl)-5-(morpholine-4-sulfonyl)benzoic acid
• IUPAC Traditional name: 3-(2-carboxyphenyl)-5-(morpholine-4-sulfonyl)benzoic acid
• Synonyms: 5'-(morpholin-4-ylsulfonyl)biphenyl-2,3'-dicarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3623514
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.8924646
• LogD (pH = 7.4): -4.8657618
• Log P: 1.7705195
• Molar Refractivity: 96.7324 cm^3
• Polarizability: 38.602512 Å^3
• Polar Surface Area: 121.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.1
• LOG S: -3.85
• Polar Surface Area: 121.21 Å^2
• Rotatable Bonds: 4