2-(benzenesulfonyl)octa-6,7-dienenitrile

C14H15NO2S — CID 11021655

IUPAC2-(benzenesulfonyl)octa-6,7-dienenitrile
SMILESC=C=CCCCC(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H15NO2S/c1-2-3-4-6-11-14(12-15)18(16,17)13-9-7-5-8-10-13/h3,5,7-10,14H,1,4,6,11H2
InChIKeyMDDOVRYYFKZPBQ-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.86
Rot. Bonds6

About 2-(benzenesulfonyl)octa-6,7-dienenitrile

2-(benzenesulfonyl)octa-6,7-dienenitrile (PubChem CID 11021655) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 2-(benzenesulfonyl)octa-6,7-dienenitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)octa-6,7-dienenitrile
PubChem CID11021655
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name2-(benzenesulfonyl)octa-6,7-dienenitrile
SMILESC=C=CCCCC(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H15NO2S/c1-2-3-4-6-11-14(12-15)18(16,17)13-9-7-5-8-10-13/h3,5,7-10,14H,1,4,6,11H2
InChIKeyMDDOVRYYFKZPBQ-UHFFFAOYSA-N
XLogP2.86
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(benzenesulfonyl)octa-6,7-dienenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Fluoresone
CID 71814
Phenylsulphonylacetonitrile
CID 82077
Acrylonitrile, 3-(phenylsulfonyl)-
CID 1711930
(2-Propen-1-ylsulfonyl)benzene
CID 85330
Phenyl vinyl sulfone
CID 79664
(Ethylsulphonyl)benzene
CID 69032
(Phenylthio)acetonitrile
CID 78891
3-(Benzenesulfonyl)-2-chloropropanenitrile
CID 121458
Tosylacetonitrile
CID 79776
Butyl phenyl sulfone
CID 238507
((1-Methylethyl)sulfonyl)benzene
CID 199476
2-(Benzenesulfonyl)ethan-1-amine
CID 3545497

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)octa-6,7-dienenitrile?
The IUPAC name of 2-(benzenesulfonyl)octa-6,7-dienenitrile (CID 11021655) is 2-(benzenesulfonyl)octa-6,7-dienenitrile.
What is the SMILES notation for 2-(benzenesulfonyl)octa-6,7-dienenitrile?
The canonical SMILES for 2-(benzenesulfonyl)octa-6,7-dienenitrile is C=C=CCCCC(C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)octa-6,7-dienenitrile?
The InChIKey is MDDOVRYYFKZPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-2-3-4-6-11-14(12-15)18(16,17)13-9-7-5-8-10-13/h3,5,7-10,14H,1,4,6,11H2.
What are the key properties of 2-(benzenesulfonyl)octa-6,7-dienenitrile?
2-(benzenesulfonyl)octa-6,7-dienenitrile has a molecular weight of 261.35 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)octa-6,7-dienenitrile is sourced from PubChem (CID 11021655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).