(E)-2-(2,5-dichlorophenyl)sulfonyl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile

C16H8Cl2F3NO2S — CID 51427756

IUPAC(E)-2-(2,5-dichlorophenyl)sulfonyl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#C/C(=C\c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C16H8Cl2F3NO2S/c17-12-4-5-14(18)15(8-12)25(23,24)13(9-22)7-10-2-1-3-11(6-10)16(19,20)21/h1-8H/b13-7+
InChIKeyOCYAQEPEYAQANB-NTUHNPAUSA-N
MW406.21 g/mol
LogP5.35
Rot. Bonds3

About (E)-2-(2,5-dichlorophenyl)sulfonyl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile

(E)-2-(2,5-dichlorophenyl)sulfonyl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 51427756) has the molecular formula C16H8Cl2F3NO2S and a molecular weight of 406.21 g/mol. Its IUPAC name is (E)-2-(2,5-dichlorophenyl)sulfonyl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(2,5-dichlorophenyl)sulfonyl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
PubChem CID51427756
Molecular FormulaC16H8Cl2F3NO2S
Molecular Weight406.21 g/mol
Exact Mass404.96
IUPAC Name(E)-2-(2,5-dichlorophenyl)sulfonyl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#C/C(=C\c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C16H8Cl2F3NO2S/c17-12-4-5-14(18)15(8-12)25(23,24)13(9-22)7-10-2-1-3-11(6-10)16(19,20)21/h1-8H/b13-7+
InChIKeyOCYAQEPEYAQANB-NTUHNPAUSA-N
XLogP5.35
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.21
LogP ≤ 55.35
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-(2,5-dichlorophenyl)sulfonyl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-(2,5-dichlorophenyl)sulfonyl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 51427756) is (E)-2-(2,5-dichlorophenyl)sulfonyl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(2,5-dichlorophenyl)sulfonyl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(2,5-dichlorophenyl)sulfonyl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile is N#C/C(=C\c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of (E)-2-(2,5-dichlorophenyl)sulfonyl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
The InChIKey is OCYAQEPEYAQANB-NTUHNPAUSA-N. The full InChI is InChI=1S/C16H8Cl2F3NO2S/c17-12-4-5-14(18)15(8-12)25(23,24)13(9-22)7-10-2-1-3-11(6-10)16(19,20)21/h1-8H/b13-7+.
What are the key properties of (E)-2-(2,5-dichlorophenyl)sulfonyl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
(E)-2-(2,5-dichlorophenyl)sulfonyl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 406.21 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2,5-dichlorophenyl)sulfonyl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 51427756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).