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

• ChemBase ID: 712584
• Molecular Formular: C20H23NO4S
• Molecular Mass: 373.46592
• Monoisotopic Mass: 373.13477922
• SMILES: S(=O)(=O)(N1C[C@H]2[C@@H](C1)C[C@@H]([C@@H](C2)O)O)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)S(=O)(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C20H23NO4S/c22-19-10-16-12-21(13-17(16)11-20(19)23)26(24,25)18-8-6-15(7-9-18)14-4-2-1-3-5-14/h1-9,16-17,19-20,22-23H,10-13H2/t16-,17+,19+,20-
• InChIKey: ZXMPKQFROIUEJM-KJWXAFIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-(4-phenylbenzenesulfonyl)-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-(4-phenylbenzenesulfonyl)-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-(4-biphenylylsulfonyl)octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897153
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7733865
• LogD (pH = 7.4): 1.7733864
• Log P: 1.7733865
• Molar Refractivity: 100.0605 cm^3
• Polarizability: 41.05495 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.18
• LOG S: -3.79
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 2