2-(benzenesulfonyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile

C16H10F3NO2S — CID 5260710

IUPAC2-(benzenesulfonyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H10F3NO2S/c17-16(18,19)13-6-4-5-12(9-13)10-15(11-20)23(21,22)14-7-2-1-3-8-14/h1-10H
InChIKeyOMJDPQGMBJGAFN-UHFFFAOYSA-N
MW337.32 g/mol
LogP4.04
Rot. Bonds3

About 2-(benzenesulfonyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile

2-(benzenesulfonyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 5260710) has the molecular formula C16H10F3NO2S and a molecular weight of 337.32 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
PubChem CID5260710
Molecular FormulaC16H10F3NO2S
Molecular Weight337.32 g/mol
Exact Mass337.04
IUPAC Name2-(benzenesulfonyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H10F3NO2S/c17-16(18,19)13-6-4-5-12(9-13)10-15(11-20)23(21,22)14-7-2-1-3-8-14/h1-10H
InChIKeyOMJDPQGMBJGAFN-UHFFFAOYSA-N
XLogP4.04
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(2,5-dichlorophenyl)sulfonyl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 51427756
(E)-2-(benzenesulfonyl)-3-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile
CID 2209005
2-(benzenesulfonyl)-3-(3,4-difluorophenyl)prop-2-enenitrile
CID 71832957
(E)-3-(3-bromo-4,5-dihydroxyphenyl)-2-[3-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile
CID 21221747
(Z)-2-(benzenesulfonyl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 733325
3-[3-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 5094022
(E)-2-(benzenesulfonyl)-3-(3-bromo-4-fluorophenyl)prop-2-enenitrile
CID 1294948
(E)-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 2714229
2-(4-fluorophenyl)sulfonyl-3-(3-methylphenyl)prop-2-enenitrile
CID 4017594
(E)-2-(4-chlorophenyl)sulfonyl-3-(3-hydroxyphenyl)prop-2-enenitrile
CID 715458
(Z)-2-(4-chlorophenyl)sulfonyl-3-(3-hydroxyphenyl)prop-2-enenitrile
CID 715460
3-phenyl-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile
CID 2820360

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
The IUPAC name of 2-(benzenesulfonyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 5260710) is 2-(benzenesulfonyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-(benzenesulfonyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for 2-(benzenesulfonyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile is N#CC(=Cc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
The InChIKey is OMJDPQGMBJGAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO2S/c17-16(18,19)13-6-4-5-12(9-13)10-15(11-20)23(21,22)14-7-2-1-3-8-14/h1-10H.
What are the key properties of 2-(benzenesulfonyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
2-(benzenesulfonyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 337.32 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 5260710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).