3-decylsulfonyl-4-(trifluoromethyl)benzonitrile

C18H24F3NO2S — CID 54512075

IUPAC3-decylsulfonyl-4-(trifluoromethyl)benzonitrile
SMILESCCCCCCCCCCS(=O)(=O)c1cc(C#N)ccc1C(F)(F)F
InChIInChI=1S/C18H24F3NO2S/c1-2-3-4-5-6-7-8-9-12-25(23,24)17-13-15(14-22)10-11-16(17)18(19,20)21/h10-11,13H,2-9,12H2,1H3
InChIKeyLTZSVEGPDIZEFQ-UHFFFAOYSA-N
MW375.46 g/mol
LogP5.49
Rot. Bonds10

About 3-decylsulfonyl-4-(trifluoromethyl)benzonitrile

3-decylsulfonyl-4-(trifluoromethyl)benzonitrile (PubChem CID 54512075) has the molecular formula C18H24F3NO2S and a molecular weight of 375.46 g/mol. Its IUPAC name is 3-decylsulfonyl-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-decylsulfonyl-4-(trifluoromethyl)benzonitrile
PubChem CID54512075
Molecular FormulaC18H24F3NO2S
Molecular Weight375.46 g/mol
Exact Mass375.15
IUPAC Name3-decylsulfonyl-4-(trifluoromethyl)benzonitrile
SMILESCCCCCCCCCCS(=O)(=O)c1cc(C#N)ccc1C(F)(F)F
InChIInChI=1S/C18H24F3NO2S/c1-2-3-4-5-6-7-8-9-12-25(23,24)17-13-15(14-22)10-11-16(17)18(19,20)21/h10-11,13H,2-9,12H2,1H3
InChIKeyLTZSVEGPDIZEFQ-UHFFFAOYSA-N
XLogP5.49
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.46
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-decylsulfonyl-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-decylsulfonyl-4-(trifluoromethyl)benzonitrile (CID 54512075) is 3-decylsulfonyl-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-decylsulfonyl-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-decylsulfonyl-4-(trifluoromethyl)benzonitrile is CCCCCCCCCCS(=O)(=O)c1cc(C#N)ccc1C(F)(F)F.
What is the InChIKey of 3-decylsulfonyl-4-(trifluoromethyl)benzonitrile?
The InChIKey is LTZSVEGPDIZEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3NO2S/c1-2-3-4-5-6-7-8-9-12-25(23,24)17-13-15(14-22)10-11-16(17)18(19,20)21/h10-11,13H,2-9,12H2,1H3.
What are the key properties of 3-decylsulfonyl-4-(trifluoromethyl)benzonitrile?
3-decylsulfonyl-4-(trifluoromethyl)benzonitrile has a molecular weight of 375.46 g/mol, XLogP of 5.49, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decylsulfonyl-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 54512075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).