2-(benzenesulfonyl)hept-6-enenitrile

C13H15NO2S — CID 10243798

IUPAC2-(benzenesulfonyl)hept-6-enenitrile
SMILESC=CCCCC(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H15NO2S/c1-2-3-5-10-13(11-14)17(15,16)12-8-6-4-7-9-12/h2,4,6-9,13H,1,3,5,10H2
InChIKeyWLBHAGDWBZKKSU-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.71
Rot. Bonds6

About 2-(benzenesulfonyl)hept-6-enenitrile

2-(benzenesulfonyl)hept-6-enenitrile (PubChem CID 10243798) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is 2-(benzenesulfonyl)hept-6-enenitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)hept-6-enenitrile
PubChem CID10243798
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Name2-(benzenesulfonyl)hept-6-enenitrile
SMILESC=CCCCC(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H15NO2S/c1-2-3-5-10-13(11-14)17(15,16)12-8-6-4-7-9-12/h2,4,6-9,13H,1,3,5,10H2
InChIKeyWLBHAGDWBZKKSU-UHFFFAOYSA-N
XLogP2.71
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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)hept-6-enenitrile?
The IUPAC name of 2-(benzenesulfonyl)hept-6-enenitrile (CID 10243798) is 2-(benzenesulfonyl)hept-6-enenitrile.
What is the SMILES notation for 2-(benzenesulfonyl)hept-6-enenitrile?
The canonical SMILES for 2-(benzenesulfonyl)hept-6-enenitrile is C=CCCCC(C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)hept-6-enenitrile?
The InChIKey is WLBHAGDWBZKKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-2-3-5-10-13(11-14)17(15,16)12-8-6-4-7-9-12/h2,4,6-9,13H,1,3,5,10H2.
What are the key properties of 2-(benzenesulfonyl)hept-6-enenitrile?
2-(benzenesulfonyl)hept-6-enenitrile has a molecular weight of 249.34 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)hept-6-enenitrile is sourced from PubChem (CID 10243798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).