[4-(trifluoromethyl)phenyl]sulfonylformonitrile

C8H4F3NO2S — CID 105495691

IUPAC[4-(trifluoromethyl)phenyl]sulfonylformonitrile
SMILESN#CS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C8H4F3NO2S/c9-8(10,11)6-1-3-7(4-2-6)15(13,14)5-12/h1-4H
InChIKeyWLBXLRAFWABWQX-UHFFFAOYSA-N
MW235.19 g/mol
LogP1.96
Rot. Bonds1

About [4-(trifluoromethyl)phenyl]sulfonylformonitrile

[4-(trifluoromethyl)phenyl]sulfonylformonitrile (PubChem CID 105495691) has the molecular formula C8H4F3NO2S and a molecular weight of 235.19 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]sulfonylformonitrile.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl]sulfonylformonitrile
PubChem CID105495691
Molecular FormulaC8H4F3NO2S
Molecular Weight235.19 g/mol
Exact Mass234.99
IUPAC Name[4-(trifluoromethyl)phenyl]sulfonylformonitrile
SMILESN#CS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C8H4F3NO2S/c9-8(10,11)6-1-3-7(4-2-6)15(13,14)5-12/h1-4H
InChIKeyWLBXLRAFWABWQX-UHFFFAOYSA-N
XLogP1.96
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'sulfonyl_cyanide', 'substructure': 'N/A'}

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Related Compounds

(4-tert-butylphenyl)sulfonylformonitrile
CID 117036997
N-hydroxy-4-(trifluoromethyl)benzenesulfonamide
CID 24748525
1-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbenzene
CID 25017943
2-[1-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclopropyl]acetonitrile
CID 106585523
(E)-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 2714229
trimethyl-[4-(trifluoromethyl)phenyl]-λ4-sulfane
CID 130344307
N-(2-cyanoethyl)-N-propan-2-yl-4-(trifluoromethyl)benzenesulfonamide
CID 51109256
1-nitro-4-(trifluoromethyl)benzene;sulfuryl dichloride
CID 174710355
(4-ethylphenyl)sulfonylformonitrile
CID 117036973
4-(trifluoromethyl)-N'-[4-(trifluoromethyl)phenyl]benzenesulfonohydrazide
CID 20705865
2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylbenzonitrile
CID 24678225
2-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid
CID 58198696

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl]sulfonylformonitrile?
The IUPAC name of [4-(trifluoromethyl)phenyl]sulfonylformonitrile (CID 105495691) is [4-(trifluoromethyl)phenyl]sulfonylformonitrile.
What is the SMILES notation for [4-(trifluoromethyl)phenyl]sulfonylformonitrile?
The canonical SMILES for [4-(trifluoromethyl)phenyl]sulfonylformonitrile is N#CS(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl]sulfonylformonitrile?
The InChIKey is WLBXLRAFWABWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NO2S/c9-8(10,11)6-1-3-7(4-2-6)15(13,14)5-12/h1-4H.
What are the key properties of [4-(trifluoromethyl)phenyl]sulfonylformonitrile?
[4-(trifluoromethyl)phenyl]sulfonylformonitrile has a molecular weight of 235.19 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl]sulfonylformonitrile is sourced from PubChem (CID 105495691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).