2-non-8-enylsulfonylbenzonitrile

C16H21NO2S — CID 23466541

IUPAC2-non-8-enylsulfonylbenzonitrile
SMILESC=CCCCCCCCS(=O)(=O)c1ccccc1C#N
InChIInChI=1S/C16H21NO2S/c1-2-3-4-5-6-7-10-13-20(18,19)16-12-9-8-11-15(16)14-17/h2,8-9,11-12H,1,3-7,10,13H2
InChIKeyJGNDSDSCIKYLOO-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.86
Rot. Bonds9

About 2-non-8-enylsulfonylbenzonitrile

2-non-8-enylsulfonylbenzonitrile (PubChem CID 23466541) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 2-non-8-enylsulfonylbenzonitrile.

Molecular Properties

Compound Name2-non-8-enylsulfonylbenzonitrile
PubChem CID23466541
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name2-non-8-enylsulfonylbenzonitrile
SMILESC=CCCCCCCCS(=O)(=O)c1ccccc1C#N
InChIInChI=1S/C16H21NO2S/c1-2-3-4-5-6-7-10-13-20(18,19)16-12-9-8-11-15(16)14-17/h2,8-9,11-12H,1,3-7,10,13H2
InChIKeyJGNDSDSCIKYLOO-UHFFFAOYSA-N
XLogP3.86
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.86
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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Frequently Asked Questions

What is the IUPAC name of 2-non-8-enylsulfonylbenzonitrile?
The IUPAC name of 2-non-8-enylsulfonylbenzonitrile (CID 23466541) is 2-non-8-enylsulfonylbenzonitrile.
What is the SMILES notation for 2-non-8-enylsulfonylbenzonitrile?
The canonical SMILES for 2-non-8-enylsulfonylbenzonitrile is C=CCCCCCCCS(=O)(=O)c1ccccc1C#N.
What is the InChIKey of 2-non-8-enylsulfonylbenzonitrile?
The InChIKey is JGNDSDSCIKYLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-2-3-4-5-6-7-10-13-20(18,19)16-12-9-8-11-15(16)14-17/h2,8-9,11-12H,1,3-7,10,13H2.
What are the key properties of 2-non-8-enylsulfonylbenzonitrile?
2-non-8-enylsulfonylbenzonitrile has a molecular weight of 291.42 g/mol, XLogP of 3.86, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-non-8-enylsulfonylbenzonitrile is sourced from PubChem (CID 23466541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).