4-[[(E)-2-(2-nitrophenyl)ethenyl]sulfonylmethyl]benzonitrile

C16H12N2O4S — CID 22065288

IUPAC4-[[(E)-2-(2-nitrophenyl)ethenyl]sulfonylmethyl]benzonitrile
SMILESN#Cc1ccc(CS(=O)(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H12N2O4S/c17-11-13-5-7-14(8-6-13)12-23(21,22)10-9-15-3-1-2-4-16(15)18(19)20/h1-10H,12H2/b10-9+
InChIKeyZUBUZTQSEWZBEC-MDZDMXLPSA-N
MW328.35 g/mol
LogP3.05
Rot. Bonds5

About 4-[[(E)-2-(2-nitrophenyl)ethenyl]sulfonylmethyl]benzonitrile

4-[[(E)-2-(2-nitrophenyl)ethenyl]sulfonylmethyl]benzonitrile (PubChem CID 22065288) has the molecular formula C16H12N2O4S and a molecular weight of 328.35 g/mol. Its IUPAC name is 4-[[(E)-2-(2-nitrophenyl)ethenyl]sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[(E)-2-(2-nitrophenyl)ethenyl]sulfonylmethyl]benzonitrile
PubChem CID22065288
Molecular FormulaC16H12N2O4S
Molecular Weight328.35 g/mol
Exact Mass328.05
IUPAC Name4-[[(E)-2-(2-nitrophenyl)ethenyl]sulfonylmethyl]benzonitrile
SMILESN#Cc1ccc(CS(=O)(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H12N2O4S/c17-11-13-5-7-14(8-6-13)12-23(21,22)10-9-15-3-1-2-4-16(15)18(19)20/h1-10H,12H2/b10-9+
InChIKeyZUBUZTQSEWZBEC-MDZDMXLPSA-N
XLogP3.05
TPSA101.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-(2-nitrophenyl)ethenyl]benzonitrile
CID 155931404
2-(2-nitrophenyl)ethenesulfonyl chloride
CID 54483886
4-[(2-nitroanilino)methyl]benzonitrile
CID 43718158
4-[[4-(2-phenylethenyl)phenyl]sulfonylmethyl]benzonitrile
CID 175320678
4-[2-(2-nitrophenyl)ethynyl]benzonitrile
CID 102320558
4-chloro-2-[(E)-2-[(4-nitrophenyl)methylsulfonyl]ethenyl]aniline
CID 87487425
3-[(2-nitrophenyl)sulfonylmethyl]benzonitrile
CID 64692642
1-[(E)-but-1-enyl]-2-nitrobenzene
CID 15667952
1-(3-iodoprop-1-enyl)-2-nitrobenzene
CID 71425895
4-[(2-nitrophenyl)methoxy]benzonitrile
CID 24702711
4-[(2-nitrophenyl)iminomethyl]benzonitrile
CID 11594011
1,5-dinitro-4-[(Z)-2-(2-nitrophenyl)ethenyl]-2-[(E)-2-(2-nitrophenyl)ethenyl]benzene
CID 95239992

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-2-(2-nitrophenyl)ethenyl]sulfonylmethyl]benzonitrile?
The IUPAC name of 4-[[(E)-2-(2-nitrophenyl)ethenyl]sulfonylmethyl]benzonitrile (CID 22065288) is 4-[[(E)-2-(2-nitrophenyl)ethenyl]sulfonylmethyl]benzonitrile.
What is the SMILES notation for 4-[[(E)-2-(2-nitrophenyl)ethenyl]sulfonylmethyl]benzonitrile?
The canonical SMILES for 4-[[(E)-2-(2-nitrophenyl)ethenyl]sulfonylmethyl]benzonitrile is N#Cc1ccc(CS(=O)(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[[(E)-2-(2-nitrophenyl)ethenyl]sulfonylmethyl]benzonitrile?
The InChIKey is ZUBUZTQSEWZBEC-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H12N2O4S/c17-11-13-5-7-14(8-6-13)12-23(21,22)10-9-15-3-1-2-4-16(15)18(19)20/h1-10H,12H2/b10-9+.
What are the key properties of 4-[[(E)-2-(2-nitrophenyl)ethenyl]sulfonylmethyl]benzonitrile?
4-[[(E)-2-(2-nitrophenyl)ethenyl]sulfonylmethyl]benzonitrile has a molecular weight of 328.35 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-2-(2-nitrophenyl)ethenyl]sulfonylmethyl]benzonitrile is sourced from PubChem (CID 22065288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).