2-(benzenesulfonyl)prop-2-enenitrile

C9H7NO2S — CID 13432737

IUPAC2-(benzenesulfonyl)prop-2-enenitrile
SMILESC=C(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C9H7NO2S/c1-8(7-10)13(11,12)9-5-3-2-4-6-9/h2-6H,1H2
InChIKeyJKCVTIQOFCYXHQ-UHFFFAOYSA-N
MW193.23 g/mol
LogP1.50
Rot. Bonds2

About 2-(benzenesulfonyl)prop-2-enenitrile

2-(benzenesulfonyl)prop-2-enenitrile (PubChem CID 13432737) has the molecular formula C9H7NO2S and a molecular weight of 193.23 g/mol. Its IUPAC name is 2-(benzenesulfonyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)prop-2-enenitrile
PubChem CID13432737
Molecular FormulaC9H7NO2S
Molecular Weight193.23 g/mol
Exact Mass193.02
IUPAC Name2-(benzenesulfonyl)prop-2-enenitrile
SMILESC=C(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C9H7NO2S/c1-8(7-10)13(11,12)9-5-3-2-4-6-9/h2-6H,1H2
InChIKeyJKCVTIQOFCYXHQ-UHFFFAOYSA-N
XLogP1.50
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.23
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)prop-2-enenitrile?
The IUPAC name of 2-(benzenesulfonyl)prop-2-enenitrile (CID 13432737) is 2-(benzenesulfonyl)prop-2-enenitrile.
What is the SMILES notation for 2-(benzenesulfonyl)prop-2-enenitrile?
The canonical SMILES for 2-(benzenesulfonyl)prop-2-enenitrile is C=C(C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)prop-2-enenitrile?
The InChIKey is JKCVTIQOFCYXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2S/c1-8(7-10)13(11,12)9-5-3-2-4-6-9/h2-6H,1H2.
What are the key properties of 2-(benzenesulfonyl)prop-2-enenitrile?
2-(benzenesulfonyl)prop-2-enenitrile has a molecular weight of 193.23 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)prop-2-enenitrile is sourced from PubChem (CID 13432737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).