1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid

C20H38O7S — CID 15426

IUPAC1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid
SMILESCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)O
InChIInChI=1S/C20H38O7S/c1-3-5-7-9-11-13-15-26-19(21)17-18(28(23,24)25)20(22)27-16-14-12-10-8-6-4-2/h18H,3-17H2,1-2H3,(H,23,24,25)
InChIKeyOXLXSOPFNVKUMU-UHFFFAOYSA-N
MW422.58 g/mol
LogP4.44
Rot. Bonds18

About 1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid

1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid (PubChem CID 15426) has the molecular formula C20H38O7S and a molecular weight of 422.58 g/mol. Its IUPAC name is 1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid.

Molecular Properties

Compound Name1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid
PubChem CID15426
Molecular FormulaC20H38O7S
Molecular Weight422.58 g/mol
Exact Mass422.23
IUPAC Name1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid
SMILESCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)O
InChIInChI=1S/C20H38O7S/c1-3-5-7-9-11-13-15-26-19(21)17-18(28(23,24)25)20(22)27-16-14-12-10-8-6-4-2/h18H,3-17H2,1-2H3,(H,23,24,25)
InChIKeyOXLXSOPFNVKUMU-UHFFFAOYSA-N
XLogP4.44
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,4-dioctoxy-1,4-dioxobutane-2-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

Related Compounds

Docusate
CID 11339
Dioctyl Sodium Sulfosuccinate
CID 517065
Solbaleite
CID 21867904
Butanedioic acid, 2-sulfo-, 1,4-dioctyl ester, sodium salt (1:1)
CID 53249634
Dihexyl Sodium Sulfosuccinate
CID 516989
Ditridecyl Sodium Sulfosuccinate
CID 23669618
Disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate
CID 174873
Butanedioic acid, 2-sulfo-, 4-(2-(dodecyloxy)ethyl) ester, sodium salt (1:2)
CID 62904
Diheptyl Sodium Sulfosuccinate
CID 23669132
Disodium isodecyl sulfosuccinate
CID 57349467
Disodium 4-stearyl sulfosuccinate
CID 168542
Disodium 4-lauryl sulfosuccinate
CID 10173122

Frequently Asked Questions

What is the IUPAC name of 1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid?
The IUPAC name of 1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid (CID 15426) is 1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid.
What is the SMILES notation for 1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid?
The canonical SMILES for 1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid is CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)O.
What is the InChIKey of 1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid?
The InChIKey is OXLXSOPFNVKUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O7S/c1-3-5-7-9-11-13-15-26-19(21)17-18(28(23,24)25)20(22)27-16-14-12-10-8-6-4-2/h18H,3-17H2,1-2H3,(H,23,24,25).
What are the key properties of 1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid?
1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid has a molecular weight of 422.58 g/mol, XLogP of 4.44, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid is sourced from PubChem (CID 15426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).