2-(4-chlorophenyl)sulfonyl-3-[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile

C22H12ClF3N2O5S — CID 4125196

IUPAC2-(4-chlorophenyl)sulfonyl-3-[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1cc([N+](=O)[O-])ccc1Oc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H12ClF3N2O5S/c23-16-3-8-19(9-4-16)34(31,32)20(13-27)12-14-11-17(28(29)30)5-10-21(14)33-18-6-1-15(2-7-18)22(24,25)26/h1-12H
InChIKeyCLDAOGIRXKXLCA-UHFFFAOYSA-N
MW508.86 g/mol
LogP6.40
Rot. Bonds6

About 2-(4-chlorophenyl)sulfonyl-3-[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile

2-(4-chlorophenyl)sulfonyl-3-[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile (PubChem CID 4125196) has the molecular formula C22H12ClF3N2O5S and a molecular weight of 508.86 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonyl-3-[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfonyl-3-[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile
PubChem CID4125196
Molecular FormulaC22H12ClF3N2O5S
Molecular Weight508.86 g/mol
Exact Mass508.01
IUPAC Name2-(4-chlorophenyl)sulfonyl-3-[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1cc([N+](=O)[O-])ccc1Oc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H12ClF3N2O5S/c23-16-3-8-19(9-4-16)34(31,32)20(13-27)12-14-11-17(28(29)30)5-10-21(14)33-18-6-1-15(2-7-18)22(24,25)26/h1-12H
InChIKeyCLDAOGIRXKXLCA-UHFFFAOYSA-N
XLogP6.40
TPSA110.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.86
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfonyl-3-[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile?
The IUPAC name of 2-(4-chlorophenyl)sulfonyl-3-[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile (CID 4125196) is 2-(4-chlorophenyl)sulfonyl-3-[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)sulfonyl-3-[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile?
The canonical SMILES for 2-(4-chlorophenyl)sulfonyl-3-[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile is N#CC(=Cc1cc([N+](=O)[O-])ccc1Oc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfonyl-3-[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile?
The InChIKey is CLDAOGIRXKXLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClF3N2O5S/c23-16-3-8-19(9-4-16)34(31,32)20(13-27)12-14-11-17(28(29)30)5-10-21(14)33-18-6-1-15(2-7-18)22(24,25)26/h1-12H.
What are the key properties of 2-(4-chlorophenyl)sulfonyl-3-[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile?
2-(4-chlorophenyl)sulfonyl-3-[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile has a molecular weight of 508.86 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfonyl-3-[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 4125196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).