(2S)-5-oxo-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonyldecanenitrile

C23H24F3NO3S — CID 25185804

IUPAC(2S)-5-oxo-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonyldecanenitrile
SMILESCCCCCC(=O)CC[C@@](C#N)(c1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H24F3NO3S/c1-2-3-5-10-20(28)15-16-22(17-27,18-8-6-4-7-9-18)31(29,30)21-13-11-19(12-14-21)23(24,25)26/h4,6-9,11-14H,2-3,5,10,15-16H2,1H3/t22-/m1/s1
InChIKeyTZJJHOLRBJJZHN-JOCHJYFZSA-N
MW451.51 g/mol
LogP5.83
Rot. Bonds10

About (2S)-5-oxo-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonyldecanenitrile

(2S)-5-oxo-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonyldecanenitrile (PubChem CID 25185804) has the molecular formula C23H24F3NO3S and a molecular weight of 451.51 g/mol. Its IUPAC name is (2S)-5-oxo-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonyldecanenitrile.

Molecular Properties

Compound Name(2S)-5-oxo-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonyldecanenitrile
PubChem CID25185804
Molecular FormulaC23H24F3NO3S
Molecular Weight451.51 g/mol
Exact Mass451.14
IUPAC Name(2S)-5-oxo-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonyldecanenitrile
SMILESCCCCCC(=O)CC[C@@](C#N)(c1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H24F3NO3S/c1-2-3-5-10-20(28)15-16-22(17-27,18-8-6-4-7-9-18)31(29,30)21-13-11-19(12-14-21)23(24,25)26/h4,6-9,11-14H,2-3,5,10,15-16H2,1H3/t22-/m1/s1
InChIKeyTZJJHOLRBJJZHN-JOCHJYFZSA-N
XLogP5.83
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.51
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(4-methoxyphenyl)sulfonyl-5-oxo-2-phenylhexanenitrile
CID 25185527
tert-butyl (2R)-2-cyano-5-oxo-2-phenyldecanoate
CID 102590075
2,2-diphenyltridecan-7-one
CID 91284823
1,1,1-trifluorotetradecan-4-one
CID 79954066
1,1'-biphenyl;heptadecan-9-one
CID 19613965
1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 11459571
1-phenyl-2-[[4-(trifluoromethyl)phenyl]methylidene]heptan-1-one
CID 162351580
1-(benzenesulfonyl)pentadecan-2-one
CID 10915541
1-[4-(trifluoromethyl)phenyl]heptan-4-one
CID 64522928
2-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol
CID 53381751
1,1,1-trifluorooctan-4-one
CID 79404361
6,6-difluoro-6-phenylhexan-3-one
CID 116789877

Frequently Asked Questions

What is the IUPAC name of (2S)-5-oxo-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonyldecanenitrile?
The IUPAC name of (2S)-5-oxo-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonyldecanenitrile (CID 25185804) is (2S)-5-oxo-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonyldecanenitrile.
What is the SMILES notation for (2S)-5-oxo-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonyldecanenitrile?
The canonical SMILES for (2S)-5-oxo-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonyldecanenitrile is CCCCCC(=O)CC[C@@](C#N)(c1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-5-oxo-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonyldecanenitrile?
The InChIKey is TZJJHOLRBJJZHN-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H24F3NO3S/c1-2-3-5-10-20(28)15-16-22(17-27,18-8-6-4-7-9-18)31(29,30)21-13-11-19(12-14-21)23(24,25)26/h4,6-9,11-14H,2-3,5,10,15-16H2,1H3/t22-/m1/s1.
What are the key properties of (2S)-5-oxo-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonyldecanenitrile?
(2S)-5-oxo-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonyldecanenitrile has a molecular weight of 451.51 g/mol, XLogP of 5.83, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-oxo-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonyldecanenitrile is sourced from PubChem (CID 25185804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).