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

C9H8ClNO2S — CID 142529834

IUPAC(3E,5E)-6-cyanoocta-1,3,5,7-tetraene-3-sulfonyl chloride
SMILESC=C/C(C#N)=C\C=C(/C=C)S(=O)(=O)Cl
InChIInChI=1S/C9H8ClNO2S/c1-3-8(7-11)5-6-9(4-2)14(10,12)13/h3-6H,1-2H2/b8-5+,9-6+
InChIKeyIXLNJLZPPKDYMO-XVYDYJIPSA-N
MW229.69 g/mol
LogP2.26
Rot. Bonds4

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

(3E,5E)-6-cyanoocta-1,3,5,7-tetraene-3-sulfonyl chloride (PubChem CID 142529834) has the molecular formula C9H8ClNO2S and a molecular weight of 229.69 g/mol. Its IUPAC name is (3E,5E)-6-cyanoocta-1,3,5,7-tetraene-3-sulfonyl chloride.

Molecular Properties

Compound Name(3E,5E)-6-cyanoocta-1,3,5,7-tetraene-3-sulfonyl chloride
PubChem CID142529834
Molecular FormulaC9H8ClNO2S
Molecular Weight229.69 g/mol
Exact Mass229.00
IUPAC Name(3E,5E)-6-cyanoocta-1,3,5,7-tetraene-3-sulfonyl chloride
SMILESC=C/C(C#N)=C\C=C(/C=C)S(=O)(=O)Cl
InChIInChI=1S/C9H8ClNO2S/c1-3-8(7-11)5-6-9(4-2)14(10,12)13/h3-6H,1-2H2/b8-5+,9-6+
InChIKeyIXLNJLZPPKDYMO-XVYDYJIPSA-N
XLogP2.26
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.69
LogP ≤ 52.26
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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Related Compounds

(2E,4E)-5-cyanohepta-2,4,6-triene-2-sulfonyl chloride;ethane
CID 142529820
(2Z)-2-(chloromethylidene)but-3-enenitrile
CID 14047701
N-[(2E,4E)-5-cyanohepta-2,4,6-trien-2-yl]formamide
CID 163488499
(2E)-2-ethenyl-4-methylsulfonylpenta-2,4-dienenitrile
CID 122468637
2-ethenyl-4-methylpenta-2,4-dienenitrile
CID 123944173
(2E)-2-ethenyl-4-fluoropenta-2,4-dienenitrile
CID 143547944
(2Z,4E)-2-ethenyl-5-phenylpenta-2,4-dienenitrile
CID 12034343
(2E,4E)-2-ethenyl-5-[2-(5-methylsulfonyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]hexa-2,4-dienenitrile
CID 170021862
(2E,4E)-2-ethenyl-5-(2-oxo-1,3-thiazol-3-yl)penta-2,4-dienenitrile
CID 163820674
(2E)-2-ethenyl-4-methylpenta-2,4-dienenitrile;methanamine
CID 143876446
(1R)-3-[(1Z)-2-cyanobuta-1,3-dienyl]-1,2,2-trimethylcyclopropane-1-carboxylic acid
CID 89485167
(2E,6Z)-2-ethenyl-8-methyl-4,5-dimethylidenenona-2,6,8-trienenitrile
CID 153394347

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6-cyanoocta-1,3,5,7-tetraene-3-sulfonyl chloride?
The IUPAC name of (3E,5E)-6-cyanoocta-1,3,5,7-tetraene-3-sulfonyl chloride (CID 142529834) is (3E,5E)-6-cyanoocta-1,3,5,7-tetraene-3-sulfonyl chloride.
What is the SMILES notation for (3E,5E)-6-cyanoocta-1,3,5,7-tetraene-3-sulfonyl chloride?
The canonical SMILES for (3E,5E)-6-cyanoocta-1,3,5,7-tetraene-3-sulfonyl chloride is C=C/C(C#N)=C\C=C(/C=C)S(=O)(=O)Cl.
What is the InChIKey of (3E,5E)-6-cyanoocta-1,3,5,7-tetraene-3-sulfonyl chloride?
The InChIKey is IXLNJLZPPKDYMO-XVYDYJIPSA-N. The full InChI is InChI=1S/C9H8ClNO2S/c1-3-8(7-11)5-6-9(4-2)14(10,12)13/h3-6H,1-2H2/b8-5+,9-6+.
What are the key properties of (3E,5E)-6-cyanoocta-1,3,5,7-tetraene-3-sulfonyl chloride?
(3E,5E)-6-cyanoocta-1,3,5,7-tetraene-3-sulfonyl chloride has a molecular weight of 229.69 g/mol, XLogP of 2.26, 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 is sourced from PubChem (CID 142529834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).