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

C11H11NO3S — CID 2778385

IUPAC(E)-2-(benzenesulfonyl)-3-ethoxyprop-2-enenitrile
SMILESCCO/C=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/b11-9+
InChIKeyPUKBSEPGZUQYAT-PKNBQFBNSA-N
MW237.28 g/mol
LogP1.86
Rot. Bonds4

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

(E)-2-(benzenesulfonyl)-3-ethoxyprop-2-enenitrile (PubChem CID 2778385) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is (E)-2-(benzenesulfonyl)-3-ethoxyprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzenesulfonyl)-3-ethoxyprop-2-enenitrile
PubChem CID2778385
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Name(E)-2-(benzenesulfonyl)-3-ethoxyprop-2-enenitrile
SMILESCCO/C=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/b11-9+
InChIKeyPUKBSEPGZUQYAT-PKNBQFBNSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-2-(benzenesulfonyl)-3-ethoxyprop-2-enenitrile?
The IUPAC name of (E)-2-(benzenesulfonyl)-3-ethoxyprop-2-enenitrile (CID 2778385) is (E)-2-(benzenesulfonyl)-3-ethoxyprop-2-enenitrile.
What is the SMILES notation for (E)-2-(benzenesulfonyl)-3-ethoxyprop-2-enenitrile?
The canonical SMILES for (E)-2-(benzenesulfonyl)-3-ethoxyprop-2-enenitrile is CCO/C=C(\C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-2-(benzenesulfonyl)-3-ethoxyprop-2-enenitrile?
The InChIKey is PUKBSEPGZUQYAT-PKNBQFBNSA-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/b11-9+.
What are the key properties of (E)-2-(benzenesulfonyl)-3-ethoxyprop-2-enenitrile?
(E)-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 (E)-2-(benzenesulfonyl)-3-ethoxyprop-2-enenitrile is sourced from PubChem (CID 2778385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).