(E)-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile

C17H12F3NO2S — CID 2714229

IUPAC(E)-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESCc1ccc(S(=O)(=O)/C(C#N)=C/c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C17H12F3NO2S/c1-12-2-8-15(9-3-12)24(22,23)16(11-21)10-13-4-6-14(7-5-13)17(18,19)20/h2-10H,1H3/b16-10+
InChIKeyPKDKRTWLNFFGME-MHWRWJLKSA-N
MW351.35 g/mol
LogP4.35
Rot. Bonds3

About (E)-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile

(E)-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 2714229) has the molecular formula C17H12F3NO2S and a molecular weight of 351.35 g/mol. Its IUPAC name is (E)-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
PubChem CID2714229
Molecular FormulaC17H12F3NO2S
Molecular Weight351.35 g/mol
Exact Mass351.05
IUPAC Name(E)-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESCc1ccc(S(=O)(=O)/C(C#N)=C/c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C17H12F3NO2S/c1-12-2-8-15(9-3-12)24(22,23)16(11-21)10-13-4-6-14(7-5-13)17(18,19)20/h2-10H,1H3/b16-10+
InChIKeyPKDKRTWLNFFGME-MHWRWJLKSA-N
XLogP4.35
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 54.35
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

4-[2-cyano-2-(4-methylphenyl)sulfonylethenyl]benzonitrile
CID 4601077
(Z)-3-(3-bromo-4,5-dihydroxyphenyl)-2-[4-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile
CID 70240007
3-(3,5-dibromo-4-hydroxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 3548179
3-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 4797171
(E)-3-(dimethylamino)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 97032798
2-(benzenesulfonyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 5260710
(E)-2-(4-methylphenyl)sulfonyl-3-[4-(3-methylsulfanylthiophen-2-yl)phenyl]prop-2-enenitrile
CID 70334812
4-[(E)-2-cyano-2-(4-methylphenyl)sulfonylethenyl]-2-nitrophenolate
CID 7971724
2-(4-fluorophenyl)sulfonyl-3-(3-methylphenyl)prop-2-enenitrile
CID 4017594
3-(2-chloro-6-fluorophenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 734953
1-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbenzene
CID 25017943
(E)-2-(4-fluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 22000595

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 2714229) is (E)-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile is Cc1ccc(S(=O)(=O)/C(C#N)=C/c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (E)-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The InChIKey is PKDKRTWLNFFGME-MHWRWJLKSA-N. The full InChI is InChI=1S/C17H12F3NO2S/c1-12-2-8-15(9-3-12)24(22,23)16(11-21)10-13-4-6-14(7-5-13)17(18,19)20/h2-10H,1H3/b16-10+.
What are the key properties of (E)-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
(E)-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 351.35 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 2714229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).