1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid

C20H38O7S — CID 11339

💊View drug profile → docusate sodium
IUPAC1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid
SMILESCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O
InChIInChI=1S/C20H38O7S/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25)
InChIKeyHNSDLXPSAYFUHK-UHFFFAOYSA-N
MW422.58 g/mol
LogP4.15
Rot. Bonds16

About 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid

1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid (PubChem CID 11339) has the molecular formula C20H38O7S and a molecular weight of 422.58 g/mol. Its IUPAC name is 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid.

Molecular Properties

Compound Name1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid
PubChem CID11339
Molecular FormulaC20H38O7S
Molecular Weight422.58 g/mol
Exact Mass422.23
IUPAC Name1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid
SMILESCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O
InChIInChI=1S/C20H38O7S/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25)
InChIKeyHNSDLXPSAYFUHK-UHFFFAOYSA-N
XLogP4.15
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Docusate Sodium
CID 23673837
Butanedioic acid, sulfo-, 1,4-dioctyl ester
CID 15426
Solbaleite
CID 21867904
Butanedioic acid, 2-sulfo-, 1,4-dioctyl ester, sodium salt (1:1)
CID 53249634
Docusate Calcium
CID 31407
Docusate Potassium
CID 23675755
Butanedioic acid, 2-sulfo-, 1,4-bis(2,6-dimethylheptyl) ester, sodium salt (1:1)
CID 23668811
1,4-Bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate
CID 3968000
Ammonium diisodecyl sulfosuccinate
CID 19738654
CID 60110176
CID 60110176
Disodium isodecyl sulfosuccinate
CID 57349467
Disodium isostearyl sulfosuccinate
CID 129627972

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid?
The IUPAC name of 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid (CID 11339) is 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid.
What is the SMILES notation for 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid?
The canonical SMILES for 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid is CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O.
What is the InChIKey of 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid?
The InChIKey is HNSDLXPSAYFUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O7S/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25).
What are the key properties of 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid?
1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid has a molecular weight of 422.58 g/mol, XLogP of 4.15, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid is sourced from PubChem (CID 11339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).