2-(benzenesulfonyl)-3-ethoxyprop-2-enenitrile

C11H11NO3S — CID 5177559

IUPAC2-(benzenesulfonyl)-3-ethoxyprop-2-enenitrile
SMILESCCOC=C(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H11NO3S/c1-2-15-9-11(8-12)16(13,14)10-6-4-3-5-7-10/h3-7,9H,2H2,1H3
InChIKeyPUKBSEPGZUQYAT-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.86
Rot. Bonds4

About 2-(benzenesulfonyl)-3-ethoxyprop-2-enenitrile

2-(benzenesulfonyl)-3-ethoxyprop-2-enenitrile (PubChem CID 5177559) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-ethoxyprop-2-enenitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-ethoxyprop-2-enenitrile
PubChem CID5177559
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Name2-(benzenesulfonyl)-3-ethoxyprop-2-enenitrile
SMILESCCOC=C(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H11NO3S/c1-2-15-9-11(8-12)16(13,14)10-6-4-3-5-7-10/h3-7,9H,2H2,1H3
InChIKeyPUKBSEPGZUQYAT-UHFFFAOYSA-N
XLogP1.86
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(Phenylsulphonyl)propiononitrile
CID 82413
2-Ethoxyethylsulfonylbenzene
CID 44377531
Phenylsulfonyl ketenethioacetal
CID 194051
3-Ethoxy-2-(phenylsulfonyl)acrylonitrile
CID 2778385
2-(Phenylsulfonyl)acrylonitrile
CID 13432737
Benzene, [(2-methoxyethenyl)sulfonyl]-, (E)-
CID 5367013
4-(Benzenesulfonyl)-2,3-dihydrofuran
CID 10899873
3-(benzenesulfonyl)-5-chloro-2-methyl-4H-pyran
CID 85991559
Methoxyvinyl phenyl sulfone
CID 555277
2-Propenenitrile, 3-ethoxy-2-[(4-methylphenyl)sulfonyl]-
CID 3806888
2-Phenyl-sulfonylpropionitril
CID 18790960
2-(Benzenesulfonyl)-2-(trifluoromethoxy)acetonitrile
CID 68902102

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3-ethoxyprop-2-enenitrile?
The IUPAC name of 2-(benzenesulfonyl)-3-ethoxyprop-2-enenitrile (CID 5177559) is 2-(benzenesulfonyl)-3-ethoxyprop-2-enenitrile.
What is the SMILES notation for 2-(benzenesulfonyl)-3-ethoxyprop-2-enenitrile?
The canonical SMILES for 2-(benzenesulfonyl)-3-ethoxyprop-2-enenitrile is CCOC=C(C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-3-ethoxyprop-2-enenitrile?
The InChIKey is PUKBSEPGZUQYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-2-15-9-11(8-12)16(13,14)10-6-4-3-5-7-10/h3-7,9H,2H2,1H3.
What are the key properties of 2-(benzenesulfonyl)-3-ethoxyprop-2-enenitrile?
2-(benzenesulfonyl)-3-ethoxyprop-2-enenitrile has a molecular weight of 237.28 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3-ethoxyprop-2-enenitrile is sourced from PubChem (CID 5177559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).