2-(benzenesulfonyl)-5-propa-1,2-dienoxypentanenitrile

C14H15NO3S — CID 15437506

IUPAC2-(benzenesulfonyl)-5-propa-1,2-dienoxypentanenitrile
SMILESC=C=COCCCC(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H15NO3S/c1-2-10-18-11-6-9-14(12-15)19(16,17)13-7-4-3-5-8-13/h3-5,7-8,10,14H,1,6,9,11H2
InChIKeySFXIIQMTUBZPBS-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.45
Rot. Bonds7

About 2-(benzenesulfonyl)-5-propa-1,2-dienoxypentanenitrile

2-(benzenesulfonyl)-5-propa-1,2-dienoxypentanenitrile (PubChem CID 15437506) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-5-propa-1,2-dienoxypentanenitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)-5-propa-1,2-dienoxypentanenitrile
PubChem CID15437506
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC Name2-(benzenesulfonyl)-5-propa-1,2-dienoxypentanenitrile
SMILESC=C=COCCCC(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H15NO3S/c1-2-10-18-11-6-9-14(12-15)19(16,17)13-7-4-3-5-8-13/h3-5,7-8,10,14H,1,6,9,11H2
InChIKeySFXIIQMTUBZPBS-UHFFFAOYSA-N
XLogP2.45
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 82077
3-(Phenylsulphonyl)propiononitrile
CID 82413
3-[(4-Fluorophenyl)sulfonyl]propanenitrile
CID 4739600
3-((2-Fluorophenyl)sulfonyl)propanenitrile
CID 594342
2-Ethoxyethylsulfonylbenzene
CID 44377531
4-(Benzenesulfonyl)butanenitrile
CID 9548462
3-Ethoxy-2-(phenylsulfonyl)acrylonitrile
CID 2778385
2-(Benzenesulfonyl)-3-ethoxyprop-2-enenitrile
CID 5177559
4-(4-Fluorophenyl)sulfonylbutanenitrile
CID 64691387
Benzene, [(2-methoxyethenyl)sulfonyl]-, (E)-
CID 5367013
Methoxyvinyl phenyl sulfone
CID 555277
2-(Benzenesulfonyl)oxane
CID 3707989

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-5-propa-1,2-dienoxypentanenitrile?
The IUPAC name of 2-(benzenesulfonyl)-5-propa-1,2-dienoxypentanenitrile (CID 15437506) is 2-(benzenesulfonyl)-5-propa-1,2-dienoxypentanenitrile.
What is the SMILES notation for 2-(benzenesulfonyl)-5-propa-1,2-dienoxypentanenitrile?
The canonical SMILES for 2-(benzenesulfonyl)-5-propa-1,2-dienoxypentanenitrile is C=C=COCCCC(C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-5-propa-1,2-dienoxypentanenitrile?
The InChIKey is SFXIIQMTUBZPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-2-10-18-11-6-9-14(12-15)19(16,17)13-7-4-3-5-8-13/h3-5,7-8,10,14H,1,6,9,11H2.
What are the key properties of 2-(benzenesulfonyl)-5-propa-1,2-dienoxypentanenitrile?
2-(benzenesulfonyl)-5-propa-1,2-dienoxypentanenitrile has a molecular weight of 277.35 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-5-propa-1,2-dienoxypentanenitrile is sourced from PubChem (CID 15437506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).