4-octadecyl-2,5,6-trioxocyclohex-3-ene-1-sulfonic acid

C24H40O6S — CID 57125103

IUPAC4-octadecyl-2,5,6-trioxocyclohex-3-ene-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCC1=CC(=O)C(S(=O)(=O)O)C(=O)C1=O
InChIInChI=1S/C24H40O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21(25)24(31(28,29)30)23(27)22(20)26/h19,24H,2-18H2,1H3,(H,28,29,30)
InChIKeyMDEMKTPAOFBNPN-UHFFFAOYSA-N
MW456.65 g/mol
LogP5.54
Rot. Bonds18

About 4-octadecyl-2,5,6-trioxocyclohex-3-ene-1-sulfonic acid

4-octadecyl-2,5,6-trioxocyclohex-3-ene-1-sulfonic acid (PubChem CID 57125103) has the molecular formula C24H40O6S and a molecular weight of 456.65 g/mol. Its IUPAC name is 4-octadecyl-2,5,6-trioxocyclohex-3-ene-1-sulfonic acid.

Molecular Properties

Compound Name4-octadecyl-2,5,6-trioxocyclohex-3-ene-1-sulfonic acid
PubChem CID57125103
Molecular FormulaC24H40O6S
Molecular Weight456.65 g/mol
Exact Mass456.25
IUPAC Name4-octadecyl-2,5,6-trioxocyclohex-3-ene-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCC1=CC(=O)C(S(=O)(=O)O)C(=O)C1=O
InChIInChI=1S/C24H40O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21(25)24(31(28,29)30)23(27)22(20)26/h19,24H,2-18H2,1H3,(H,28,29,30)
InChIKeyMDEMKTPAOFBNPN-UHFFFAOYSA-N
XLogP5.54
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.65
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-octadecyl-2,5,6-trioxocyclohex-3-ene-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-octadecyl-2,5,6-trioxocyclohex-3-ene-1-sulfonic acid?
The IUPAC name of 4-octadecyl-2,5,6-trioxocyclohex-3-ene-1-sulfonic acid (CID 57125103) is 4-octadecyl-2,5,6-trioxocyclohex-3-ene-1-sulfonic acid.
What is the SMILES notation for 4-octadecyl-2,5,6-trioxocyclohex-3-ene-1-sulfonic acid?
The canonical SMILES for 4-octadecyl-2,5,6-trioxocyclohex-3-ene-1-sulfonic acid is CCCCCCCCCCCCCCCCCCC1=CC(=O)C(S(=O)(=O)O)C(=O)C1=O.
What is the InChIKey of 4-octadecyl-2,5,6-trioxocyclohex-3-ene-1-sulfonic acid?
The InChIKey is MDEMKTPAOFBNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21(25)24(31(28,29)30)23(27)22(20)26/h19,24H,2-18H2,1H3,(H,28,29,30).
What are the key properties of 4-octadecyl-2,5,6-trioxocyclohex-3-ene-1-sulfonic acid?
4-octadecyl-2,5,6-trioxocyclohex-3-ene-1-sulfonic acid has a molecular weight of 456.65 g/mol, XLogP of 5.54, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octadecyl-2,5,6-trioxocyclohex-3-ene-1-sulfonic acid is sourced from PubChem (CID 57125103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).