2-(benzenesulfonyl)hexanenitrile

C12H15NO2S — CID 11053683

IUPAC2-(benzenesulfonyl)hexanenitrile
SMILESCCCCC(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H15NO2S/c1-2-3-7-12(10-13)16(14,15)11-8-5-4-6-9-11/h4-6,8-9,12H,2-3,7H2,1H3
InChIKeyQFPUVSRPEOLXFQ-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.54
Rot. Bonds5

About 2-(benzenesulfonyl)hexanenitrile

2-(benzenesulfonyl)hexanenitrile (PubChem CID 11053683) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 2-(benzenesulfonyl)hexanenitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)hexanenitrile
PubChem CID11053683
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name2-(benzenesulfonyl)hexanenitrile
SMILESCCCCC(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H15NO2S/c1-2-3-7-12(10-13)16(14,15)11-8-5-4-6-9-11/h4-6,8-9,12H,2-3,7H2,1H3
InChIKeyQFPUVSRPEOLXFQ-UHFFFAOYSA-N
XLogP2.54
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)hexanenitrile?
The IUPAC name of 2-(benzenesulfonyl)hexanenitrile (CID 11053683) is 2-(benzenesulfonyl)hexanenitrile.
What is the SMILES notation for 2-(benzenesulfonyl)hexanenitrile?
The canonical SMILES for 2-(benzenesulfonyl)hexanenitrile is CCCCC(C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)hexanenitrile?
The InChIKey is QFPUVSRPEOLXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-2-3-7-12(10-13)16(14,15)11-8-5-4-6-9-11/h4-6,8-9,12H,2-3,7H2,1H3.
What are the key properties of 2-(benzenesulfonyl)hexanenitrile?
2-(benzenesulfonyl)hexanenitrile has a molecular weight of 237.32 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)hexanenitrile is sourced from PubChem (CID 11053683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).