6-methoxy-5,6-dioctylcyclohexa-2,4-diene-1-sulfonic acid

C23H42O4S — CID 88759608

IUPAC6-methoxy-5,6-dioctylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCCCCCCCCC1=CC=CC(S(=O)(=O)O)C1(CCCCCCCC)OC
InChIInChI=1S/C23H42O4S/c1-4-6-8-10-12-14-17-21-18-16-19-22(28(24,25)26)23(21,27-3)20-15-13-11-9-7-5-2/h16,18-19,22H,4-15,17,20H2,1-3H3,(H,24,25,26)
InChIKeyMOHWPLVVJUFFTE-UHFFFAOYSA-N
MW414.65 g/mol
LogP6.63
Rot. Bonds16

About 6-methoxy-5,6-dioctylcyclohexa-2,4-diene-1-sulfonic acid

6-methoxy-5,6-dioctylcyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 88759608) has the molecular formula C23H42O4S and a molecular weight of 414.65 g/mol. Its IUPAC name is 6-methoxy-5,6-dioctylcyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name6-methoxy-5,6-dioctylcyclohexa-2,4-diene-1-sulfonic acid
PubChem CID88759608
Molecular FormulaC23H42O4S
Molecular Weight414.65 g/mol
Exact Mass414.28
IUPAC Name6-methoxy-5,6-dioctylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCCCCCCCCC1=CC=CC(S(=O)(=O)O)C1(CCCCCCCC)OC
InChIInChI=1S/C23H42O4S/c1-4-6-8-10-12-14-17-21-18-16-19-22(28(24,25)26)23(21,27-3)20-15-13-11-9-7-5-2/h16,18-19,22H,4-15,17,20H2,1-3H3,(H,24,25,26)
InChIKeyMOHWPLVVJUFFTE-UHFFFAOYSA-N
XLogP6.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.65
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-2,3-di(nonyl)-1H-naphthalene-1-sulfonic acid
CID 88759759
5-butylcyclopenta-1,3-diene-1-sulfonic acid
CID 176533611
1,6-dimethyl-5-tetradecylcyclohexa-2,4-diene-1-sulfonic acid
CID 175815721
sulfuric acid;tridecane
CID 91872702
sodium;sulfuric acid;tetradecane
CID 170922474
dimethyl 5-decylbenzene-1,3-dicarboxylate
CID 90349980
lithium 2-dodecylbenzenesulfonic acid
CID 22564411
2-docosylbenzenesulfonic acid
CID 14818387
1,4-dihexylcyclohexa-2,4-diene-1-sulfonic acid
CID 139979030
octane;sulfoformic acid
CID 174542033
2-dodecylbenzenesulfonic acid;methane
CID 160798835
(4-nonylphenyl) hydrogen sulfate
CID 18186063

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-5,6-dioctylcyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 6-methoxy-5,6-dioctylcyclohexa-2,4-diene-1-sulfonic acid (CID 88759608) is 6-methoxy-5,6-dioctylcyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 6-methoxy-5,6-dioctylcyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 6-methoxy-5,6-dioctylcyclohexa-2,4-diene-1-sulfonic acid is CCCCCCCCC1=CC=CC(S(=O)(=O)O)C1(CCCCCCCC)OC.
What is the InChIKey of 6-methoxy-5,6-dioctylcyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is MOHWPLVVJUFFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O4S/c1-4-6-8-10-12-14-17-21-18-16-19-22(28(24,25)26)23(21,27-3)20-15-13-11-9-7-5-2/h16,18-19,22H,4-15,17,20H2,1-3H3,(H,24,25,26).
What are the key properties of 6-methoxy-5,6-dioctylcyclohexa-2,4-diene-1-sulfonic acid?
6-methoxy-5,6-dioctylcyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 414.65 g/mol, XLogP of 6.63, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-5,6-dioctylcyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 88759608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).