4-(4-chlorophenyl)sulfonyl-6-(2-fluorophenyl)-3-(4-methylphenyl)-7-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one

C36H34ClFO5S2 — CID 77466080

IUPAC4-(4-chlorophenyl)sulfonyl-6-(2-fluorophenyl)-3-(4-methylphenyl)-7-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
SMILESCc1ccc(C2CC(=O)C3CC(S(=O)(=O)c4ccc(C)cc4)C(c4ccccc4F)CC3C2S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C36H34ClFO5S2/c1-22-7-11-24(12-8-22)29-20-34(39)30-21-35(44(40,41)26-15-9-23(2)10-16-26)31(28-5-3-4-6-33(28)38)19-32(30)36(29)45(42,43)27-17-13-25(37)14-18-27/h3-18,29-32,35-36H,19-21H2,1-2H3
InChIKeyXRGBZAILVDGLGP-UHFFFAOYSA-N
MW665.25 g/mol
LogP7.65
Rot. Bonds6

About 4-(4-chlorophenyl)sulfonyl-6-(2-fluorophenyl)-3-(4-methylphenyl)-7-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one

4-(4-chlorophenyl)sulfonyl-6-(2-fluorophenyl)-3-(4-methylphenyl)-7-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one (PubChem CID 77466080) has the molecular formula C36H34ClFO5S2 and a molecular weight of 665.25 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-6-(2-fluorophenyl)-3-(4-methylphenyl)-7-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonyl-6-(2-fluorophenyl)-3-(4-methylphenyl)-7-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
PubChem CID77466080
Molecular FormulaC36H34ClFO5S2
Molecular Weight665.25 g/mol
Exact Mass664.15
IUPAC Name4-(4-chlorophenyl)sulfonyl-6-(2-fluorophenyl)-3-(4-methylphenyl)-7-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
SMILESCc1ccc(C2CC(=O)C3CC(S(=O)(=O)c4ccc(C)cc4)C(c4ccccc4F)CC3C2S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C36H34ClFO5S2/c1-22-7-11-24(12-8-22)29-20-34(39)30-21-35(44(40,41)26-15-9-23(2)10-16-26)31(28-5-3-4-6-33(28)38)19-32(30)36(29)45(42,43)27-17-13-25(37)14-18-27/h3-18,29-32,35-36H,19-21H2,1-2H3
InChIKeyXRGBZAILVDGLGP-UHFFFAOYSA-N
XLogP7.65
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.25
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(4-chlorophenyl)sulfonyl-6-(2-fluorophenyl)-3-(4-methylphenyl)-7-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-6-(2-fluorophenyl)-3-(4-methylphenyl)-7-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
The IUPAC name of 4-(4-chlorophenyl)sulfonyl-6-(2-fluorophenyl)-3-(4-methylphenyl)-7-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one (CID 77466080) is 4-(4-chlorophenyl)sulfonyl-6-(2-fluorophenyl)-3-(4-methylphenyl)-7-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-6-(2-fluorophenyl)-3-(4-methylphenyl)-7-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-6-(2-fluorophenyl)-3-(4-methylphenyl)-7-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one is Cc1ccc(C2CC(=O)C3CC(S(=O)(=O)c4ccc(C)cc4)C(c4ccccc4F)CC3C2S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-6-(2-fluorophenyl)-3-(4-methylphenyl)-7-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
The InChIKey is XRGBZAILVDGLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34ClFO5S2/c1-22-7-11-24(12-8-22)29-20-34(39)30-21-35(44(40,41)26-15-9-23(2)10-16-26)31(28-5-3-4-6-33(28)38)19-32(30)36(29)45(42,43)27-17-13-25(37)14-18-27/h3-18,29-32,35-36H,19-21H2,1-2H3.
What are the key properties of 4-(4-chlorophenyl)sulfonyl-6-(2-fluorophenyl)-3-(4-methylphenyl)-7-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
4-(4-chlorophenyl)sulfonyl-6-(2-fluorophenyl)-3-(4-methylphenyl)-7-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one has a molecular weight of 665.25 g/mol, XLogP of 7.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfonyl-6-(2-fluorophenyl)-3-(4-methylphenyl)-7-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one is sourced from PubChem (CID 77466080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).