(E)-2-(benzenesulfonyl)-3-(4-fluorophenyl)prop-2-enenitrile

C15H10FNO2S — CID 880343

IUPAC(E)-2-(benzenesulfonyl)-3-(4-fluorophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H10FNO2S/c16-13-8-6-12(7-9-13)10-15(11-17)20(18,19)14-4-2-1-3-5-14/h1-10H/b15-10+
InChIKeyLZDUKMOYVURBSH-XNTDXEJSSA-N
MW287.32 g/mol
LogP3.16
Rot. Bonds3

About (E)-2-(benzenesulfonyl)-3-(4-fluorophenyl)prop-2-enenitrile

(E)-2-(benzenesulfonyl)-3-(4-fluorophenyl)prop-2-enenitrile (PubChem CID 880343) has the molecular formula C15H10FNO2S and a molecular weight of 287.32 g/mol. Its IUPAC name is (E)-2-(benzenesulfonyl)-3-(4-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzenesulfonyl)-3-(4-fluorophenyl)prop-2-enenitrile
PubChem CID880343
Molecular FormulaC15H10FNO2S
Molecular Weight287.32 g/mol
Exact Mass287.04
IUPAC Name(E)-2-(benzenesulfonyl)-3-(4-fluorophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H10FNO2S/c16-13-8-6-12(7-9-13)10-15(11-17)20(18,19)14-4-2-1-3-5-14/h1-10H/b15-10+
InChIKeyLZDUKMOYVURBSH-XNTDXEJSSA-N
XLogP3.16
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.16
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-(4-fluorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(benzenesulfonyl)-3-(4-fluorophenyl)prop-2-enenitrile (CID 880343) is (E)-2-(benzenesulfonyl)-3-(4-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(benzenesulfonyl)-3-(4-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(benzenesulfonyl)-3-(4-fluorophenyl)prop-2-enenitrile is N#C/C(=C\c1ccc(F)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-2-(benzenesulfonyl)-3-(4-fluorophenyl)prop-2-enenitrile?
The InChIKey is LZDUKMOYVURBSH-XNTDXEJSSA-N. The full InChI is InChI=1S/C15H10FNO2S/c16-13-8-6-12(7-9-13)10-15(11-17)20(18,19)14-4-2-1-3-5-14/h1-10H/b15-10+.
What are the key properties of (E)-2-(benzenesulfonyl)-3-(4-fluorophenyl)prop-2-enenitrile?
(E)-2-(benzenesulfonyl)-3-(4-fluorophenyl)prop-2-enenitrile has a molecular weight of 287.32 g/mol, XLogP of 3.16, 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-(4-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 880343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).