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

C15H11NO2S — CID 821989

IUPAC(E)-2-(benzenesulfonyl)-3-phenylprop-2-enenitrile
SMILESN#C/C(=C\c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H11NO2S/c16-12-15(11-13-7-3-1-4-8-13)19(17,18)14-9-5-2-6-10-14/h1-11H/b15-11+
InChIKeyDUYMQMOILXJIET-RVDMUPIBSA-N
MW269.33 g/mol
LogP3.02
Rot. Bonds3

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

(E)-2-(benzenesulfonyl)-3-phenylprop-2-enenitrile (PubChem CID 821989) has the molecular formula C15H11NO2S and a molecular weight of 269.33 g/mol. Its IUPAC name is (E)-2-(benzenesulfonyl)-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzenesulfonyl)-3-phenylprop-2-enenitrile
PubChem CID821989
Molecular FormulaC15H11NO2S
Molecular Weight269.33 g/mol
Exact Mass269.05
IUPAC Name(E)-2-(benzenesulfonyl)-3-phenylprop-2-enenitrile
SMILESN#C/C(=C\c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H11NO2S/c16-12-15(11-13-7-3-1-4-8-13)19(17,18)14-9-5-2-6-10-14/h1-11H/b15-11+
InChIKeyDUYMQMOILXJIET-RVDMUPIBSA-N
XLogP3.02
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 53.02
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 (E)-2-(benzenesulfonyl)-3-phenylprop-2-enenitrile?
The IUPAC name of (E)-2-(benzenesulfonyl)-3-phenylprop-2-enenitrile (CID 821989) is (E)-2-(benzenesulfonyl)-3-phenylprop-2-enenitrile.
What is the SMILES notation for (E)-2-(benzenesulfonyl)-3-phenylprop-2-enenitrile?
The canonical SMILES for (E)-2-(benzenesulfonyl)-3-phenylprop-2-enenitrile is N#C/C(=C\c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-2-(benzenesulfonyl)-3-phenylprop-2-enenitrile?
The InChIKey is DUYMQMOILXJIET-RVDMUPIBSA-N. The full InChI is InChI=1S/C15H11NO2S/c16-12-15(11-13-7-3-1-4-8-13)19(17,18)14-9-5-2-6-10-14/h1-11H/b15-11+.
What are the key properties of (E)-2-(benzenesulfonyl)-3-phenylprop-2-enenitrile?
(E)-2-(benzenesulfonyl)-3-phenylprop-2-enenitrile has a molecular weight of 269.33 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzenesulfonyl)-3-phenylprop-2-enenitrile is sourced from PubChem (CID 821989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).