4-[[4-(2-phenylethenyl)phenyl]sulfonylmethyl]benzonitrile

C22H17NO2S — CID 175320678

IUPAC4-[[4-(2-phenylethenyl)phenyl]sulfonylmethyl]benzonitrile
SMILESN#Cc1ccc(CS(=O)(=O)c2ccc(C=Cc3ccccc3)cc2)cc1
InChIInChI=1S/C22H17NO2S/c23-16-20-8-10-21(11-9-20)17-26(24,25)22-14-12-19(13-15-22)7-6-18-4-2-1-3-5-18/h1-15H,17H2
InChIKeySATZEJNBRAEUJG-UHFFFAOYSA-N
MW359.45 g/mol
LogP4.70
Rot. Bonds5

About 4-[[4-(2-phenylethenyl)phenyl]sulfonylmethyl]benzonitrile

4-[[4-(2-phenylethenyl)phenyl]sulfonylmethyl]benzonitrile (PubChem CID 175320678) has the molecular formula C22H17NO2S and a molecular weight of 359.45 g/mol. Its IUPAC name is 4-[[4-(2-phenylethenyl)phenyl]sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(2-phenylethenyl)phenyl]sulfonylmethyl]benzonitrile
PubChem CID175320678
Molecular FormulaC22H17NO2S
Molecular Weight359.45 g/mol
Exact Mass359.10
IUPAC Name4-[[4-(2-phenylethenyl)phenyl]sulfonylmethyl]benzonitrile
SMILESN#Cc1ccc(CS(=O)(=O)c2ccc(C=Cc3ccccc3)cc2)cc1
InChIInChI=1S/C22H17NO2S/c23-16-20-8-10-21(11-9-20)17-26(24,25)22-14-12-19(13-15-22)7-6-18-4-2-1-3-5-18/h1-15H,17H2
InChIKeySATZEJNBRAEUJG-UHFFFAOYSA-N
XLogP4.70
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-phenylethenyl)phenyl]sulfonylmethyl]benzonitrile?
The IUPAC name of 4-[[4-(2-phenylethenyl)phenyl]sulfonylmethyl]benzonitrile (CID 175320678) is 4-[[4-(2-phenylethenyl)phenyl]sulfonylmethyl]benzonitrile.
What is the SMILES notation for 4-[[4-(2-phenylethenyl)phenyl]sulfonylmethyl]benzonitrile?
The canonical SMILES for 4-[[4-(2-phenylethenyl)phenyl]sulfonylmethyl]benzonitrile is N#Cc1ccc(CS(=O)(=O)c2ccc(C=Cc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[[4-(2-phenylethenyl)phenyl]sulfonylmethyl]benzonitrile?
The InChIKey is SATZEJNBRAEUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO2S/c23-16-20-8-10-21(11-9-20)17-26(24,25)22-14-12-19(13-15-22)7-6-18-4-2-1-3-5-18/h1-15H,17H2.
What are the key properties of 4-[[4-(2-phenylethenyl)phenyl]sulfonylmethyl]benzonitrile?
4-[[4-(2-phenylethenyl)phenyl]sulfonylmethyl]benzonitrile has a molecular weight of 359.45 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-phenylethenyl)phenyl]sulfonylmethyl]benzonitrile is sourced from PubChem (CID 175320678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).