(1E,3Z,6Z,8Z)-4,5-dimethylcyclodeca-1,3,6,8-tetraene-1-sulfonic acid;ethane

C14H22O3S — CID 143028089

IUPAC(1E,3Z,6Z,8Z)-4,5-dimethylcyclodeca-1,3,6,8-tetraene-1-sulfonic acid;ethane
SMILESC/C1=C/C=C(/S(=O)(=O)O)C/C=C\C=C/C1C.CC
InChIInChI=1S/C12H16O3S.C2H6/c1-10-6-4-3-5-7-12(16(13,14)15)9-8-11(10)2;1-2/h3-6,8-10H,7H2,1-2H3,(H,13,14,15);1-2H3/b5-3-,6-4-,11-8-,12-9+;
InChIKeyAFKBNSIOSHQDPG-SMSSXNFFSA-N
MW270.39 g/mol
LogP3.88
Rot. Bonds1

About (1E,3Z,6Z,8Z)-4,5-dimethylcyclodeca-1,3,6,8-tetraene-1-sulfonic acid;ethane

(1E,3Z,6Z,8Z)-4,5-dimethylcyclodeca-1,3,6,8-tetraene-1-sulfonic acid;ethane (PubChem CID 143028089) has the molecular formula C14H22O3S and a molecular weight of 270.39 g/mol. Its IUPAC name is (1E,3Z,6Z,8Z)-4,5-dimethylcyclodeca-1,3,6,8-tetraene-1-sulfonic acid;ethane.

Molecular Properties

Compound Name(1E,3Z,6Z,8Z)-4,5-dimethylcyclodeca-1,3,6,8-tetraene-1-sulfonic acid;ethane
PubChem CID143028089
Molecular FormulaC14H22O3S
Molecular Weight270.39 g/mol
Exact Mass270.13
IUPAC Name(1E,3Z,6Z,8Z)-4,5-dimethylcyclodeca-1,3,6,8-tetraene-1-sulfonic acid;ethane
SMILESC/C1=C/C=C(/S(=O)(=O)O)C/C=C\C=C/C1C.CC
InChIInChI=1S/C12H16O3S.C2H6/c1-10-6-4-3-5-7-12(16(13,14)15)9-8-11(10)2;1-2/h3-6,8-10H,7H2,1-2H3,(H,13,14,15);1-2H3/b5-3-,6-4-,11-8-,12-9+;
InChIKeyAFKBNSIOSHQDPG-SMSSXNFFSA-N
XLogP3.88
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.39
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (1E,3Z,6Z,8Z)-4,5-dimethylcyclodeca-1,3,6,8-tetraene-1-sulfonic acid;ethane with MolForge

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Related Compounds

5-hydroxy-4-methylcyclohexa-1,3-diene-1-sulfonic acid
CID 174376195
difluorozirconium;1,5-dimethylcyclopenta-1,3-diene
CID 174427609
4,5-dimethylcyclohexa-1,3-diene-1-sulfonate
CID 163563017
4,5-dimethyl-1-methylsulfonylcyclohexa-1,3-diene
CID 122541980
(2,3-dimethylcyclohepta-1,4,6-trien-1-yl)-hydroxy-oxo-sulfanylidene-λ6-sulfane
CID 123330518
CID 158654012
CID 158654012
ethane;5-methylcyclopenta-1,3-diene
CID 91295870
2H-thiopyran-3-sulfonic acid
CID 174540202
1-(benzenesulfonyl)cyclohepta-1,3,5-triene
CID 15499467
cyclohexa-1,3-diene;sulfuric acid
CID 174850966
3-methyl-1-(3-methylcyclobuten-1-yl)sulfonylcyclobutene
CID 141000803
4-methylbenzenesulfonic acid;1-prop-1-enyl-2H-pyridine
CID 162327597

Frequently Asked Questions

What is the IUPAC name of (1E,3Z,6Z,8Z)-4,5-dimethylcyclodeca-1,3,6,8-tetraene-1-sulfonic acid;ethane?
The IUPAC name of (1E,3Z,6Z,8Z)-4,5-dimethylcyclodeca-1,3,6,8-tetraene-1-sulfonic acid;ethane (CID 143028089) is (1E,3Z,6Z,8Z)-4,5-dimethylcyclodeca-1,3,6,8-tetraene-1-sulfonic acid;ethane.
What is the SMILES notation for (1E,3Z,6Z,8Z)-4,5-dimethylcyclodeca-1,3,6,8-tetraene-1-sulfonic acid;ethane?
The canonical SMILES for (1E,3Z,6Z,8Z)-4,5-dimethylcyclodeca-1,3,6,8-tetraene-1-sulfonic acid;ethane is C/C1=C/C=C(/S(=O)(=O)O)C/C=C\C=C/C1C.CC.
What is the InChIKey of (1E,3Z,6Z,8Z)-4,5-dimethylcyclodeca-1,3,6,8-tetraene-1-sulfonic acid;ethane?
The InChIKey is AFKBNSIOSHQDPG-SMSSXNFFSA-N. The full InChI is InChI=1S/C12H16O3S.C2H6/c1-10-6-4-3-5-7-12(16(13,14)15)9-8-11(10)2;1-2/h3-6,8-10H,7H2,1-2H3,(H,13,14,15);1-2H3/b5-3-,6-4-,11-8-,12-9+;.
What are the key properties of (1E,3Z,6Z,8Z)-4,5-dimethylcyclodeca-1,3,6,8-tetraene-1-sulfonic acid;ethane?
(1E,3Z,6Z,8Z)-4,5-dimethylcyclodeca-1,3,6,8-tetraene-1-sulfonic acid;ethane has a molecular weight of 270.39 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z,6Z,8Z)-4,5-dimethylcyclodeca-1,3,6,8-tetraene-1-sulfonic acid;ethane is sourced from PubChem (CID 143028089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).