(E)-2-(4-chlorophenyl)sulfonyl-3-(3,4-difluorophenyl)prop-2-enenitrile

C15H8ClF2NO2S — CID 35770946

IUPAC(E)-2-(4-chlorophenyl)sulfonyl-3-(3,4-difluorophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(F)c(F)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H8ClF2NO2S/c16-11-2-4-12(5-3-11)22(20,21)13(9-19)7-10-1-6-14(17)15(18)8-10/h1-8H/b13-7+
InChIKeyPVOKMEQFEPDCSG-NTUHNPAUSA-N
MW339.75 g/mol
LogP3.96
Rot. Bonds3

About (E)-2-(4-chlorophenyl)sulfonyl-3-(3,4-difluorophenyl)prop-2-enenitrile

(E)-2-(4-chlorophenyl)sulfonyl-3-(3,4-difluorophenyl)prop-2-enenitrile (PubChem CID 35770946) has the molecular formula C15H8ClF2NO2S and a molecular weight of 339.75 g/mol. Its IUPAC name is (E)-2-(4-chlorophenyl)sulfonyl-3-(3,4-difluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-chlorophenyl)sulfonyl-3-(3,4-difluorophenyl)prop-2-enenitrile
PubChem CID35770946
Molecular FormulaC15H8ClF2NO2S
Molecular Weight339.75 g/mol
Exact Mass338.99
IUPAC Name(E)-2-(4-chlorophenyl)sulfonyl-3-(3,4-difluorophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(F)c(F)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H8ClF2NO2S/c16-11-2-4-12(5-3-11)22(20,21)13(9-19)7-10-1-6-14(17)15(18)8-10/h1-8H/b13-7+
InChIKeyPVOKMEQFEPDCSG-NTUHNPAUSA-N
XLogP3.96
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.75
LogP ≤ 53.96
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

2-(benzenesulfonyl)-3-(3,4-difluorophenyl)prop-2-enenitrile
CID 71832957
(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
(E)-2-(4-chlorophenyl)sulfonyl-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
CID 11187659
(E)-2-(benzenesulfonyl)-3-(3-bromo-4-fluorophenyl)prop-2-enenitrile
CID 1294948
3-[3-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 5094022
2-(4-chlorophenyl)sulfonyl-3-(3-nitrophenyl)prop-2-enenitrile
CID 5070647
3-amino-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 736725
methyl 4-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]benzoate
CID 2793048
(E)-2-(4-chlorophenyl)sulfonyl-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 6144394
2-(4-fluorophenyl)sulfonyl-3-(3-methylphenyl)prop-2-enenitrile
CID 4017594
2-(4-chlorophenyl)sulfonyl-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile
CID 4643696

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-chlorophenyl)sulfonyl-3-(3,4-difluorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-chlorophenyl)sulfonyl-3-(3,4-difluorophenyl)prop-2-enenitrile (CID 35770946) is (E)-2-(4-chlorophenyl)sulfonyl-3-(3,4-difluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-chlorophenyl)sulfonyl-3-(3,4-difluorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-chlorophenyl)sulfonyl-3-(3,4-difluorophenyl)prop-2-enenitrile is N#C/C(=C\c1ccc(F)c(F)c1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (E)-2-(4-chlorophenyl)sulfonyl-3-(3,4-difluorophenyl)prop-2-enenitrile?
The InChIKey is PVOKMEQFEPDCSG-NTUHNPAUSA-N. The full InChI is InChI=1S/C15H8ClF2NO2S/c16-11-2-4-12(5-3-11)22(20,21)13(9-19)7-10-1-6-14(17)15(18)8-10/h1-8H/b13-7+.
What are the key properties of (E)-2-(4-chlorophenyl)sulfonyl-3-(3,4-difluorophenyl)prop-2-enenitrile?
(E)-2-(4-chlorophenyl)sulfonyl-3-(3,4-difluorophenyl)prop-2-enenitrile has a molecular weight of 339.75 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-chlorophenyl)sulfonyl-3-(3,4-difluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 35770946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).