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

• ChemBase ID: 416082
• Molecular Formular: C15H21NO5S
• Molecular Mass: 327.39594
• Monoisotopic Mass: 327.11404378
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)S(=O)(=O)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• InChI: InChI=1S/C15H21NO5S/c1-21-12-3-2-4-13(7-12)22(19,20)16-8-10-5-14(17)15(18)6-11(10)9-16/h2-4,7,10-11,14-15,17-18H,5-6,8-9H2,1H3/t10-,11+,14+,15-
• InChIKey: KTUNCNWQMUAJBX-AGCIHXOGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897153
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.031510137
• LogD (pH = 7.4): -0.031510275
• Log P: -0.031510137
• Molar Refractivity: 81.3875 cm^3
• Polarizability: 32.705574 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.89
• LOG S: -2.35
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 2