(3E,5E)-6-cyanoocta-1,3,5,7-tetraene-3-sulfonyl chloride;ethane

C11H14ClNO2S — CID 142529833

IUPAC(3E,5E)-6-cyanoocta-1,3,5,7-tetraene-3-sulfonyl chloride;ethane
SMILESC=C/C(C#N)=C\C=C(/C=C)S(=O)(=O)Cl.CC
InChIInChI=1S/C9H8ClNO2S.C2H6/c1-3-8(7-11)5-6-9(4-2)14(10,12)13;1-2/h3-6H,1-2H2;1-2H3/b8-5+,9-6+;
InChIKeyICBPDWPGMUSIHP-OYPDEJHISA-N
MW259.76 g/mol
LogP3.29
Rot. Bonds4

About (3E,5E)-6-cyanoocta-1,3,5,7-tetraene-3-sulfonyl chloride;ethane

(3E,5E)-6-cyanoocta-1,3,5,7-tetraene-3-sulfonyl chloride;ethane (PubChem CID 142529833) has the molecular formula C11H14ClNO2S and a molecular weight of 259.76 g/mol. Its IUPAC name is (3E,5E)-6-cyanoocta-1,3,5,7-tetraene-3-sulfonyl chloride;ethane.

Molecular Properties

Compound Name(3E,5E)-6-cyanoocta-1,3,5,7-tetraene-3-sulfonyl chloride;ethane
PubChem CID142529833
Molecular FormulaC11H14ClNO2S
Molecular Weight259.76 g/mol
Exact Mass259.04
IUPAC Name(3E,5E)-6-cyanoocta-1,3,5,7-tetraene-3-sulfonyl chloride;ethane
SMILESC=C/C(C#N)=C\C=C(/C=C)S(=O)(=O)Cl.CC
InChIInChI=1S/C9H8ClNO2S.C2H6/c1-3-8(7-11)5-6-9(4-2)14(10,12)13;1-2/h3-6H,1-2H2;1-2H3/b8-5+,9-6+;
InChIKeyICBPDWPGMUSIHP-OYPDEJHISA-N
XLogP3.29
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 53.29
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 (3E,5E)-6-cyanoocta-1,3,5,7-tetraene-3-sulfonyl chloride;ethane?
The IUPAC name of (3E,5E)-6-cyanoocta-1,3,5,7-tetraene-3-sulfonyl chloride;ethane (CID 142529833) is (3E,5E)-6-cyanoocta-1,3,5,7-tetraene-3-sulfonyl chloride;ethane.
What is the SMILES notation for (3E,5E)-6-cyanoocta-1,3,5,7-tetraene-3-sulfonyl chloride;ethane?
The canonical SMILES for (3E,5E)-6-cyanoocta-1,3,5,7-tetraene-3-sulfonyl chloride;ethane is C=C/C(C#N)=C\C=C(/C=C)S(=O)(=O)Cl.CC.
What is the InChIKey of (3E,5E)-6-cyanoocta-1,3,5,7-tetraene-3-sulfonyl chloride;ethane?
The InChIKey is ICBPDWPGMUSIHP-OYPDEJHISA-N. The full InChI is InChI=1S/C9H8ClNO2S.C2H6/c1-3-8(7-11)5-6-9(4-2)14(10,12)13;1-2/h3-6H,1-2H2;1-2H3/b8-5+,9-6+;.
What are the key properties of (3E,5E)-6-cyanoocta-1,3,5,7-tetraene-3-sulfonyl chloride;ethane?
(3E,5E)-6-cyanoocta-1,3,5,7-tetraene-3-sulfonyl chloride;ethane has a molecular weight of 259.76 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-cyanoocta-1,3,5,7-tetraene-3-sulfonyl chloride;ethane is sourced from PubChem (CID 142529833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).