(3aR,5S,6S,7aS)-2-[(4,5-dichlorothiophen-2-yl)sulfonyl]-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 475671
• Molecular Formular: C12H15Cl2NO4S2
• Molecular Mass: 372.2878
• Monoisotopic Mass: 370.98195533
• SMILES: S(=O)(=O)(c1sc(c(c1)Cl)Cl)N1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)S(=O)(=O)c1sc(c(c1)Cl)Cl
• InChI: InChI=1S/C12H15Cl2NO4S2/c13-8-3-11(20-12(8)14)21(18,19)15-4-6-1-9(16)10(17)2-7(6)5-15/h3,6-7,9-10,16-17H,1-2,4-5H2/t6-,7+,9-,10-/m0/s1
• InChIKey: HHAPOZHALMYWSI-MBLNEYKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,7aS)-2-[(4,5-dichlorothiophen-2-yl)sulfonyl]-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5S,6S,7aS)-2-(4,5-dichlorothiophen-2-ylsulfonyl)-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-[(4,5-dichloro-2-thienyl)sulfonyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897153
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4466844
• LogD (pH = 7.4): 1.4466842
• Log P: 1.4466844
• Molar Refractivity: 79.9595 cm^3
• Polarizability: 32.944576 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: 2.04
• LOG S: -3.66
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 1