(E)-3-(4-chlorophenyl)sulfonylprop-2-enenitrile

C9H6ClNO2S — CID 6438229

IUPAC(E)-3-(4-chlorophenyl)sulfonylprop-2-enenitrile
SMILESN#C/C=C/S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C9H6ClNO2S/c10-8-2-4-9(5-3-8)14(12,13)7-1-6-11/h1-5,7H/b7-1+
InChIKeyPMXNFHBBEHWDAK-LREOWRDNSA-N
MW227.67 g/mol
LogP2.15
Rot. Bonds2

About (E)-3-(4-chlorophenyl)sulfonylprop-2-enenitrile

(E)-3-(4-chlorophenyl)sulfonylprop-2-enenitrile (PubChem CID 6438229) has the molecular formula C9H6ClNO2S and a molecular weight of 227.67 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)sulfonylprop-2-enenitrile
PubChem CID6438229
Molecular FormulaC9H6ClNO2S
Molecular Weight227.67 g/mol
Exact Mass226.98
IUPAC Name(E)-3-(4-chlorophenyl)sulfonylprop-2-enenitrile
SMILESN#C/C=C/S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C9H6ClNO2S/c10-8-2-4-9(5-3-8)14(12,13)7-1-6-11/h1-5,7H/b7-1+
InChIKeyPMXNFHBBEHWDAK-LREOWRDNSA-N
XLogP2.15
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.67
LogP ≤ 52.15
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)-3-(4-chlorophenyl)sulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-(4-chlorophenyl)sulfonylprop-2-enenitrile (CID 6438229) is (E)-3-(4-chlorophenyl)sulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-chlorophenyl)sulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-(4-chlorophenyl)sulfonylprop-2-enenitrile is N#C/C=C/S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)sulfonylprop-2-enenitrile?
The InChIKey is PMXNFHBBEHWDAK-LREOWRDNSA-N. The full InChI is InChI=1S/C9H6ClNO2S/c10-8-2-4-9(5-3-8)14(12,13)7-1-6-11/h1-5,7H/b7-1+.
What are the key properties of (E)-3-(4-chlorophenyl)sulfonylprop-2-enenitrile?
(E)-3-(4-chlorophenyl)sulfonylprop-2-enenitrile has a molecular weight of 227.67 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 6438229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).