4-[3-(4-methylsulfonylphenyl)prop-2-enoyl]benzonitrile

C17H13NO3S — CID 71317688

IUPAC4-[3-(4-methylsulfonylphenyl)prop-2-enoyl]benzonitrile
SMILESCS(=O)(=O)c1ccc(C=CC(=O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C17H13NO3S/c1-22(20,21)16-9-4-13(5-10-16)6-11-17(19)15-7-2-14(12-18)3-8-15/h2-11H,1H3
InChIKeyPHUCOQANGYMYEX-UHFFFAOYSA-N
MW311.36 g/mol
LogP2.86
Rot. Bonds4

About 4-[3-(4-methylsulfonylphenyl)prop-2-enoyl]benzonitrile

4-[3-(4-methylsulfonylphenyl)prop-2-enoyl]benzonitrile (PubChem CID 71317688) has the molecular formula C17H13NO3S and a molecular weight of 311.36 g/mol. Its IUPAC name is 4-[3-(4-methylsulfonylphenyl)prop-2-enoyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-methylsulfonylphenyl)prop-2-enoyl]benzonitrile
PubChem CID71317688
Molecular FormulaC17H13NO3S
Molecular Weight311.36 g/mol
Exact Mass311.06
IUPAC Name4-[3-(4-methylsulfonylphenyl)prop-2-enoyl]benzonitrile
SMILESCS(=O)(=O)c1ccc(C=CC(=O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C17H13NO3S/c1-22(20,21)16-9-4-13(5-10-16)6-11-17(19)15-7-2-14(12-18)3-8-15/h2-11H,1H3
InChIKeyPHUCOQANGYMYEX-UHFFFAOYSA-N
XLogP2.86
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]benzoic acid
CID 6311508
4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]benzonitrile
CID 7515031
4-[3-[4-(azepan-1-ylsulfonyl)phenyl]-3-oxoprop-1-enyl]benzonitrile
CID 3930410
4-[3-(4-methylsulfonylphenyl)prop-2-ynoyl]benzonitrile
CID 11688142
4-[3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 4811071
4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 7947742
4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzonitrile
CID 4020820
4-[(E)-3-oxobut-1-enyl]benzonitrile
CID 11126721
4-[(E)-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoyl]benzonitrile
CID 60593947
4-[(E)-3-[4-(dimethylsulfamoyl)phenyl]-3-oxoprop-1-enyl]benzoic acid
CID 6393649
4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]benzonitrile
CID 17469018
4-[3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile
CID 4811033

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methylsulfonylphenyl)prop-2-enoyl]benzonitrile?
The IUPAC name of 4-[3-(4-methylsulfonylphenyl)prop-2-enoyl]benzonitrile (CID 71317688) is 4-[3-(4-methylsulfonylphenyl)prop-2-enoyl]benzonitrile.
What is the SMILES notation for 4-[3-(4-methylsulfonylphenyl)prop-2-enoyl]benzonitrile?
The canonical SMILES for 4-[3-(4-methylsulfonylphenyl)prop-2-enoyl]benzonitrile is CS(=O)(=O)c1ccc(C=CC(=O)c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[3-(4-methylsulfonylphenyl)prop-2-enoyl]benzonitrile?
The InChIKey is PHUCOQANGYMYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3S/c1-22(20,21)16-9-4-13(5-10-16)6-11-17(19)15-7-2-14(12-18)3-8-15/h2-11H,1H3.
What are the key properties of 4-[3-(4-methylsulfonylphenyl)prop-2-enoyl]benzonitrile?
4-[3-(4-methylsulfonylphenyl)prop-2-enoyl]benzonitrile has a molecular weight of 311.36 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methylsulfonylphenyl)prop-2-enoyl]benzonitrile is sourced from PubChem (CID 71317688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).