2,4,6-tricyclohexylcyclohexa-1,5-diene-1-sulfonic acid

C24H38O3S — CID 123993136

IUPAC2,4,6-tricyclohexylcyclohexa-1,5-diene-1-sulfonic acid
SMILESO=S(=O)(O)C1=C(C2CCCCC2)CC(C2CCCCC2)C=C1C1CCCCC1
InChIInChI=1S/C24H38O3S/c25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20/h16,18-21H,1-15,17H2,(H,25,26,27)
InChIKeyHFFVMDGVHFDGAC-UHFFFAOYSA-N
MW406.63 g/mol
LogP6.82
Rot. Bonds4

About 2,4,6-tricyclohexylcyclohexa-1,5-diene-1-sulfonic acid

2,4,6-tricyclohexylcyclohexa-1,5-diene-1-sulfonic acid (PubChem CID 123993136) has the molecular formula C24H38O3S and a molecular weight of 406.63 g/mol. Its IUPAC name is 2,4,6-tricyclohexylcyclohexa-1,5-diene-1-sulfonic acid.

Molecular Properties

Compound Name2,4,6-tricyclohexylcyclohexa-1,5-diene-1-sulfonic acid
PubChem CID123993136
Molecular FormulaC24H38O3S
Molecular Weight406.63 g/mol
Exact Mass406.25
IUPAC Name2,4,6-tricyclohexylcyclohexa-1,5-diene-1-sulfonic acid
SMILESO=S(=O)(O)C1=C(C2CCCCC2)CC(C2CCCCC2)C=C1C1CCCCC1
InChIInChI=1S/C24H38O3S/c25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20/h16,18-21H,1-15,17H2,(H,25,26,27)
InChIKeyHFFVMDGVHFDGAC-UHFFFAOYSA-N
XLogP6.82
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.63
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tricyclohexylcyclohexa-1,5-diene-1-sulfonic acid?
The IUPAC name of 2,4,6-tricyclohexylcyclohexa-1,5-diene-1-sulfonic acid (CID 123993136) is 2,4,6-tricyclohexylcyclohexa-1,5-diene-1-sulfonic acid.
What is the SMILES notation for 2,4,6-tricyclohexylcyclohexa-1,5-diene-1-sulfonic acid?
The canonical SMILES for 2,4,6-tricyclohexylcyclohexa-1,5-diene-1-sulfonic acid is O=S(=O)(O)C1=C(C2CCCCC2)CC(C2CCCCC2)C=C1C1CCCCC1.
What is the InChIKey of 2,4,6-tricyclohexylcyclohexa-1,5-diene-1-sulfonic acid?
The InChIKey is HFFVMDGVHFDGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O3S/c25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20/h16,18-21H,1-15,17H2,(H,25,26,27).
What are the key properties of 2,4,6-tricyclohexylcyclohexa-1,5-diene-1-sulfonic acid?
2,4,6-tricyclohexylcyclohexa-1,5-diene-1-sulfonic acid has a molecular weight of 406.63 g/mol, XLogP of 6.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tricyclohexylcyclohexa-1,5-diene-1-sulfonic acid is sourced from PubChem (CID 123993136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).