(3aR,5R,6S,7aS)-2-(2-fluoro-4-methylbenzenesulfonyl)-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 557360
• Molecular Formular: C15H20FNO4S
• Molecular Mass: 329.3870032
• Monoisotopic Mass: 329.10970735
• SMILES: S(=O)(=O)(N1C[C@H]2[C@@H](C1)C[C@@H]([C@@H](C2)O)O)c1c(cc(cc1)C)F
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)S(=O)(=O)c1ccc(cc1F)C
• InChI: InChI=1S/C15H20FNO4S/c1-9-2-3-15(12(16)4-9)22(20,21)17-7-10-5-13(18)14(19)6-11(10)8-17/h2-4,10-11,13-14,18-19H,5-8H2,1H3/t10-,11+,13+,14-
• InChIKey: RPKFDIMDICGFMV-VWUVDNNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-(2-fluoro-4-methylbenzenesulfonyl)-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-(2-fluoro-4-methylbenzenesulfonyl)-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-[(2-fluoro-4-methylphenyl)sulfonyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897153
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.78228444
• LogD (pH = 7.4): 0.7822843
• Log P: 0.78228444
• Molar Refractivity: 80.1819 cm^3
• Polarizability: 31.6627 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.81
• LOG S: -2.29
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 1