(2E,4E)-5-cyanohepta-2,4,6-triene-2-sulfonyl chloride

C8H8ClNO2S — CID 142529821

IUPAC(2E,4E)-5-cyanohepta-2,4,6-triene-2-sulfonyl chloride
SMILESC=C/C(C#N)=C\C=C(/C)S(=O)(=O)Cl
InChIInChI=1S/C8H8ClNO2S/c1-3-8(6-10)5-4-7(2)13(9,11)12/h3-5H,1H2,2H3/b7-4+,8-5+
InChIKeyTUVSJSKQQCXWSB-NSLJXJERSA-N
MW217.68 g/mol
LogP2.09
Rot. Bonds3

About (2E,4E)-5-cyanohepta-2,4,6-triene-2-sulfonyl chloride

(2E,4E)-5-cyanohepta-2,4,6-triene-2-sulfonyl chloride (PubChem CID 142529821) has the molecular formula C8H8ClNO2S and a molecular weight of 217.68 g/mol. Its IUPAC name is (2E,4E)-5-cyanohepta-2,4,6-triene-2-sulfonyl chloride.

Molecular Properties

Compound Name(2E,4E)-5-cyanohepta-2,4,6-triene-2-sulfonyl chloride
PubChem CID142529821
Molecular FormulaC8H8ClNO2S
Molecular Weight217.68 g/mol
Exact Mass217.00
IUPAC Name(2E,4E)-5-cyanohepta-2,4,6-triene-2-sulfonyl chloride
SMILESC=C/C(C#N)=C\C=C(/C)S(=O)(=O)Cl
InChIInChI=1S/C8H8ClNO2S/c1-3-8(6-10)5-4-7(2)13(9,11)12/h3-5H,1H2,2H3/b7-4+,8-5+
InChIKeyTUVSJSKQQCXWSB-NSLJXJERSA-N
XLogP2.09
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.68
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-cyanohepta-2,4,6-triene-2-sulfonyl chloride?
The IUPAC name of (2E,4E)-5-cyanohepta-2,4,6-triene-2-sulfonyl chloride (CID 142529821) is (2E,4E)-5-cyanohepta-2,4,6-triene-2-sulfonyl chloride.
What is the SMILES notation for (2E,4E)-5-cyanohepta-2,4,6-triene-2-sulfonyl chloride?
The canonical SMILES for (2E,4E)-5-cyanohepta-2,4,6-triene-2-sulfonyl chloride is C=C/C(C#N)=C\C=C(/C)S(=O)(=O)Cl.
What is the InChIKey of (2E,4E)-5-cyanohepta-2,4,6-triene-2-sulfonyl chloride?
The InChIKey is TUVSJSKQQCXWSB-NSLJXJERSA-N. The full InChI is InChI=1S/C8H8ClNO2S/c1-3-8(6-10)5-4-7(2)13(9,11)12/h3-5H,1H2,2H3/b7-4+,8-5+.
What are the key properties of (2E,4E)-5-cyanohepta-2,4,6-triene-2-sulfonyl chloride?
(2E,4E)-5-cyanohepta-2,4,6-triene-2-sulfonyl chloride has a molecular weight of 217.68 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-cyanohepta-2,4,6-triene-2-sulfonyl chloride is sourced from PubChem (CID 142529821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).