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

C10H14ClNO2S — CID 142529820

IUPAC(2E,4E)-5-cyanohepta-2,4,6-triene-2-sulfonyl chloride;ethane
SMILESC=C/C(C#N)=C\C=C(/C)S(=O)(=O)Cl.CC
InChIInChI=1S/C8H8ClNO2S.C2H6/c1-3-8(6-10)5-4-7(2)13(9,11)12;1-2/h3-5H,1H2,2H3;1-2H3/b7-4+,8-5+;
InChIKeyZREREMGAKPMBNM-JJHSXXHRSA-N
MW247.75 g/mol
LogP3.12
Rot. Bonds3

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

(2E,4E)-5-cyanohepta-2,4,6-triene-2-sulfonyl chloride;ethane (PubChem CID 142529820) has the molecular formula C10H14ClNO2S and a molecular weight of 247.75 g/mol. Its IUPAC name is (2E,4E)-5-cyanohepta-2,4,6-triene-2-sulfonyl chloride;ethane.

Molecular Properties

Compound Name(2E,4E)-5-cyanohepta-2,4,6-triene-2-sulfonyl chloride;ethane
PubChem CID142529820
Molecular FormulaC10H14ClNO2S
Molecular Weight247.75 g/mol
Exact Mass247.04
IUPAC Name(2E,4E)-5-cyanohepta-2,4,6-triene-2-sulfonyl chloride;ethane
SMILESC=C/C(C#N)=C\C=C(/C)S(=O)(=O)Cl.CC
InChIInChI=1S/C8H8ClNO2S.C2H6/c1-3-8(6-10)5-4-7(2)13(9,11)12;1-2/h3-5H,1H2,2H3;1-2H3/b7-4+,8-5+;
InChIKeyZREREMGAKPMBNM-JJHSXXHRSA-N
XLogP3.12
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.75
LogP ≤ 53.12
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;ethane?
The IUPAC name of (2E,4E)-5-cyanohepta-2,4,6-triene-2-sulfonyl chloride;ethane (CID 142529820) is (2E,4E)-5-cyanohepta-2,4,6-triene-2-sulfonyl chloride;ethane.
What is the SMILES notation for (2E,4E)-5-cyanohepta-2,4,6-triene-2-sulfonyl chloride;ethane?
The canonical SMILES for (2E,4E)-5-cyanohepta-2,4,6-triene-2-sulfonyl chloride;ethane is C=C/C(C#N)=C\C=C(/C)S(=O)(=O)Cl.CC.
What is the InChIKey of (2E,4E)-5-cyanohepta-2,4,6-triene-2-sulfonyl chloride;ethane?
The InChIKey is ZREREMGAKPMBNM-JJHSXXHRSA-N. The full InChI is InChI=1S/C8H8ClNO2S.C2H6/c1-3-8(6-10)5-4-7(2)13(9,11)12;1-2/h3-5H,1H2,2H3;1-2H3/b7-4+,8-5+;.
What are the key properties of (2E,4E)-5-cyanohepta-2,4,6-triene-2-sulfonyl chloride;ethane?
(2E,4E)-5-cyanohepta-2,4,6-triene-2-sulfonyl chloride;ethane has a molecular weight of 247.75 g/mol, XLogP of 3.12, 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;ethane is sourced from PubChem (CID 142529820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).