(2S)-2-[(1S)-3-oxocyclohexyl]-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonylacetonitrile

C42H36F6N2O6S2 — CID 139091013

IUPAC(2S)-2-[(1S)-3-oxocyclohexyl]-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonylacetonitrile
SMILESN#C[C@@](c1ccccc1)([C@H]1CCCC(=O)C1)S(=O)(=O)c1ccc(C(F)(F)F)cc1.N#C[C@@](c1ccccc1)([C@H]1CCCC(=O)C1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/2C21H18F3NO3S/c2*22-21(23,24)16-9-11-19(12-10-16)29(27,28)20(14-25,15-5-2-1-3-6-15)17-7-4-8-18(26)13-17/h2*1-3,5-6,9-12,17H,4,7-8,13H2/t2*17-,20+/m00/s1
InChIKeyXWDCAIGISAUOFC-GNOQVZRJSA-N
MW842.88 g/mol
LogP9.31
Rot. Bonds8

About (2S)-2-[(1S)-3-oxocyclohexyl]-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonylacetonitrile

(2S)-2-[(1S)-3-oxocyclohexyl]-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonylacetonitrile (PubChem CID 139091013) has the molecular formula C42H36F6N2O6S2 and a molecular weight of 842.88 g/mol. Its IUPAC name is (2S)-2-[(1S)-3-oxocyclohexyl]-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonylacetonitrile.

Molecular Properties

Compound Name(2S)-2-[(1S)-3-oxocyclohexyl]-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonylacetonitrile
PubChem CID139091013
Molecular FormulaC42H36F6N2O6S2
Molecular Weight842.88 g/mol
Exact Mass842.19
IUPAC Name(2S)-2-[(1S)-3-oxocyclohexyl]-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonylacetonitrile
SMILESN#C[C@@](c1ccccc1)([C@H]1CCCC(=O)C1)S(=O)(=O)c1ccc(C(F)(F)F)cc1.N#C[C@@](c1ccccc1)([C@H]1CCCC(=O)C1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/2C21H18F3NO3S/c2*22-21(23,24)16-9-11-19(12-10-16)29(27,28)20(14-25,15-5-2-1-3-6-15)17-7-4-8-18(26)13-17/h2*1-3,5-6,9-12,17H,4,7-8,13H2/t2*17-,20+/m00/s1
InChIKeyXWDCAIGISAUOFC-GNOQVZRJSA-N
XLogP9.31
TPSA150.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.88
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-3-oxocyclohexyl]-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonylacetonitrile?
The IUPAC name of (2S)-2-[(1S)-3-oxocyclohexyl]-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonylacetonitrile (CID 139091013) is (2S)-2-[(1S)-3-oxocyclohexyl]-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonylacetonitrile.
What is the SMILES notation for (2S)-2-[(1S)-3-oxocyclohexyl]-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonylacetonitrile?
The canonical SMILES for (2S)-2-[(1S)-3-oxocyclohexyl]-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonylacetonitrile is N#C[C@@](c1ccccc1)([C@H]1CCCC(=O)C1)S(=O)(=O)c1ccc(C(F)(F)F)cc1.N#C[C@@](c1ccccc1)([C@H]1CCCC(=O)C1)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-2-[(1S)-3-oxocyclohexyl]-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonylacetonitrile?
The InChIKey is XWDCAIGISAUOFC-GNOQVZRJSA-N. The full InChI is InChI=1S/2C21H18F3NO3S/c2*22-21(23,24)16-9-11-19(12-10-16)29(27,28)20(14-25,15-5-2-1-3-6-15)17-7-4-8-18(26)13-17/h2*1-3,5-6,9-12,17H,4,7-8,13H2/t2*17-,20+/m00/s1.
What are the key properties of (2S)-2-[(1S)-3-oxocyclohexyl]-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonylacetonitrile?
(2S)-2-[(1S)-3-oxocyclohexyl]-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonylacetonitrile has a molecular weight of 842.88 g/mol, XLogP of 9.31, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-3-oxocyclohexyl]-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonylacetonitrile is sourced from PubChem (CID 139091013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).