(3S,4aS,6S,8aR)-7-(benzenesulfonyl)-3-(2-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one

C36H35FO6S2 — CID 118630165

IUPAC(3S,4aS,6S,8aR)-7-(benzenesulfonyl)-3-(2-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
SMILESCOc1ccc([C@@H]2C[C@@H]3C(S(=O)(=O)c4ccc(C)cc4)[C@H](c4ccccc4F)CC(=O)[C@@H]3CC2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C36H35FO6S2/c1-23-12-18-27(19-13-23)45(41,42)36-31-20-29(24-14-16-25(43-2)17-15-24)35(44(39,40)26-8-4-3-5-9-26)22-30(31)34(38)21-32(36)28-10-6-7-11-33(28)37/h3-19,29-32,35-36H,20-22H2,1-2H3/t29-,30+,31-,32-,35?,36?/m0/s1
InChIKeyZYPYBHDYUYBHFT-MVRJTQDGSA-N
MW646.80 g/mol
LogP6.69
Rot. Bonds7

About (3S,4aS,6S,8aR)-7-(benzenesulfonyl)-3-(2-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one

(3S,4aS,6S,8aR)-7-(benzenesulfonyl)-3-(2-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one (PubChem CID 118630165) has the molecular formula C36H35FO6S2 and a molecular weight of 646.80 g/mol. Its IUPAC name is (3S,4aS,6S,8aR)-7-(benzenesulfonyl)-3-(2-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(3S,4aS,6S,8aR)-7-(benzenesulfonyl)-3-(2-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
PubChem CID118630165
Molecular FormulaC36H35FO6S2
Molecular Weight646.80 g/mol
Exact Mass646.19
IUPAC Name(3S,4aS,6S,8aR)-7-(benzenesulfonyl)-3-(2-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
SMILESCOc1ccc([C@@H]2C[C@@H]3C(S(=O)(=O)c4ccc(C)cc4)[C@H](c4ccccc4F)CC(=O)[C@@H]3CC2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C36H35FO6S2/c1-23-12-18-27(19-13-23)45(41,42)36-31-20-29(24-14-16-25(43-2)17-15-24)35(44(39,40)26-8-4-3-5-9-26)22-30(31)34(38)21-32(36)28-10-6-7-11-33(28)37/h3-19,29-32,35-36H,20-22H2,1-2H3/t29-,30+,31-,32-,35?,36?/m0/s1
InChIKeyZYPYBHDYUYBHFT-MVRJTQDGSA-N
XLogP6.69
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.80
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S,4aS,6S,8aR)-7-(benzenesulfonyl)-3-(2-fluorophenyl)-6-(4-methoxyphenyl)-4-(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 (3S,4aS,6S,8aR)-7-(benzenesulfonyl)-3-(2-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
The IUPAC name of (3S,4aS,6S,8aR)-7-(benzenesulfonyl)-3-(2-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one (CID 118630165) is (3S,4aS,6S,8aR)-7-(benzenesulfonyl)-3-(2-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one.
What is the SMILES notation for (3S,4aS,6S,8aR)-7-(benzenesulfonyl)-3-(2-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
The canonical SMILES for (3S,4aS,6S,8aR)-7-(benzenesulfonyl)-3-(2-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one is COc1ccc([C@@H]2C[C@@H]3C(S(=O)(=O)c4ccc(C)cc4)[C@H](c4ccccc4F)CC(=O)[C@@H]3CC2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (3S,4aS,6S,8aR)-7-(benzenesulfonyl)-3-(2-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
The InChIKey is ZYPYBHDYUYBHFT-MVRJTQDGSA-N. The full InChI is InChI=1S/C36H35FO6S2/c1-23-12-18-27(19-13-23)45(41,42)36-31-20-29(24-14-16-25(43-2)17-15-24)35(44(39,40)26-8-4-3-5-9-26)22-30(31)34(38)21-32(36)28-10-6-7-11-33(28)37/h3-19,29-32,35-36H,20-22H2,1-2H3/t29-,30+,31-,32-,35?,36?/m0/s1.
What are the key properties of (3S,4aS,6S,8aR)-7-(benzenesulfonyl)-3-(2-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
(3S,4aS,6S,8aR)-7-(benzenesulfonyl)-3-(2-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one has a molecular weight of 646.80 g/mol, XLogP of 6.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,6S,8aR)-7-(benzenesulfonyl)-3-(2-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one is sourced from PubChem (CID 118630165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).