(1S,3aR,4R,6aR)-1,4-dibromo-2,5-bis(4-chlorobenzenesulfonyl)-3a-ethyl-6a-methyl-1,3a,4,6a-tetrahydropentalene

• ChemBase ID: 80247
• Molecular Formular: C23H20Br2Cl2O4S2
• Molecular Mass: 655.2465
• Monoisotopic Mass: 651.85468048
• SMILES: S(=O)(=O)(C1=C[C@]2([C@H](Br)C(=C[C@]2([C@H]1Br)CC)S(=O)(=O)c1ccc(cc1)Cl)C)c1ccc(cc1)Cl
• Canonical SMILES: CC[C@]12C=C([C@H]([C@]2(C)C=C([C@@H]1Br)S(=O)(=O)c1ccc(cc1)Cl)Br)S(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H20Br2Cl2O4S2/c1-3-23-13-19(33(30,31)17-10-6-15(27)7-11-17)20(24)22(23,2)12-18(21(23)25)32(28,29)16-8-4-14(26)5-9-16/h4-13,20-21H,3H2,1-2H3/t20-,21+,22+,23+/m1/s1
• InChIKey: GBBGNNCYWHQNMX-LDVJMBRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3aR,4R,6aR)-1,4-dibromo-2,5-bis(4-chlorobenzenesulfonyl)-3a-ethyl-6a-methyl-1,3a,4,6a-tetrahydropentalene
• IUPAC Traditional name: (1S,3aR,4R,6aR)-1,4-dibromo-2,5-bis(4-chlorobenzenesulfonyl)-3a-ethyl-6a-methyl-1,4-dihydropentalene
• Synonyms: 1,4-dibromo-2,5-di[(4-chlorophenyl)sulphonyl]-3a-ethyl-6a-methyl-1,3a,4,6a-tetrahydropentalene

Database IDs

• MDL Number: MFCD00829415
• PubChem SID: 162067367
• PubChem CID: 71299440

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.4121065
• LogD (pH = 7.4): 6.4121065
• Log P: 6.4121065
• Molar Refractivity: 141.9742 cm^3
• Polarizability: 55.887943 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false