4-[(E)-1-(benzenesulfonyl)pent-3-enyl]benzonitrile

C18H17NO2S — CID 100939626

IUPAC4-[(E)-1-(benzenesulfonyl)pent-3-enyl]benzonitrile
SMILESC/C=C/CC(c1ccc(C#N)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H17NO2S/c1-2-3-9-18(16-12-10-15(14-19)11-13-16)22(20,21)17-7-5-4-6-8-17/h2-8,10-13,18H,9H2,1H3/b3-2+
InChIKeyYDILHPSVXHOELX-NSCUHMNNSA-N
MW311.41 g/mol
LogP4.04
Rot. Bonds5

About 4-[(E)-1-(benzenesulfonyl)pent-3-enyl]benzonitrile

4-[(E)-1-(benzenesulfonyl)pent-3-enyl]benzonitrile (PubChem CID 100939626) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 4-[(E)-1-(benzenesulfonyl)pent-3-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-1-(benzenesulfonyl)pent-3-enyl]benzonitrile
PubChem CID100939626
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Name4-[(E)-1-(benzenesulfonyl)pent-3-enyl]benzonitrile
SMILESC/C=C/CC(c1ccc(C#N)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H17NO2S/c1-2-3-9-18(16-12-10-15(14-19)11-13-16)22(20,21)17-7-5-4-6-8-17/h2-8,10-13,18H,9H2,1H3/b3-2+
InChIKeyYDILHPSVXHOELX-NSCUHMNNSA-N
XLogP4.04
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-(benzenesulfonyl)pent-3-enyl]benzonitrile?
The IUPAC name of 4-[(E)-1-(benzenesulfonyl)pent-3-enyl]benzonitrile (CID 100939626) is 4-[(E)-1-(benzenesulfonyl)pent-3-enyl]benzonitrile.
What is the SMILES notation for 4-[(E)-1-(benzenesulfonyl)pent-3-enyl]benzonitrile?
The canonical SMILES for 4-[(E)-1-(benzenesulfonyl)pent-3-enyl]benzonitrile is C/C=C/CC(c1ccc(C#N)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[(E)-1-(benzenesulfonyl)pent-3-enyl]benzonitrile?
The InChIKey is YDILHPSVXHOELX-NSCUHMNNSA-N. The full InChI is InChI=1S/C18H17NO2S/c1-2-3-9-18(16-12-10-15(14-19)11-13-16)22(20,21)17-7-5-4-6-8-17/h2-8,10-13,18H,9H2,1H3/b3-2+.
What are the key properties of 4-[(E)-1-(benzenesulfonyl)pent-3-enyl]benzonitrile?
4-[(E)-1-(benzenesulfonyl)pent-3-enyl]benzonitrile has a molecular weight of 311.41 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-(benzenesulfonyl)pent-3-enyl]benzonitrile is sourced from PubChem (CID 100939626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).