1,4-bis(2-methylbutoxy)-1,4-dioxobutane-2-sulfinic acid

C14H26O6S — CID 20625946

IUPAC1,4-bis(2-methylbutoxy)-1,4-dioxobutane-2-sulfinic acid
SMILESCCC(C)COC(=O)CC(C(=O)OCC(C)CC)S(=O)O
InChIInChI=1S/C14H26O6S/c1-5-10(3)8-19-13(15)7-12(21(17)18)14(16)20-9-11(4)6-2/h10-12H,5-9H2,1-4H3,(H,17,18)
InChIKeyQAQPTJOYBCCCFI-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.15
Rot. Bonds10

About 1,4-bis(2-methylbutoxy)-1,4-dioxobutane-2-sulfinic acid

1,4-bis(2-methylbutoxy)-1,4-dioxobutane-2-sulfinic acid (PubChem CID 20625946) has the molecular formula C14H26O6S and a molecular weight of 322.42 g/mol. Its IUPAC name is 1,4-bis(2-methylbutoxy)-1,4-dioxobutane-2-sulfinic acid.

Molecular Properties

Compound Name1,4-bis(2-methylbutoxy)-1,4-dioxobutane-2-sulfinic acid
PubChem CID20625946
Molecular FormulaC14H26O6S
Molecular Weight322.42 g/mol
Exact Mass322.15
IUPAC Name1,4-bis(2-methylbutoxy)-1,4-dioxobutane-2-sulfinic acid
SMILESCCC(C)COC(=O)CC(C(=O)OCC(C)CC)S(=O)O
InChIInChI=1S/C14H26O6S/c1-5-10(3)8-19-13(15)7-12(21(17)18)14(16)20-9-11(4)6-2/h10-12H,5-9H2,1-4H3,(H,17,18)
InChIKeyQAQPTJOYBCCCFI-UHFFFAOYSA-N
XLogP2.15
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Diisobutyl Sodium Sulfosuccinate
CID 23683016
1,4-Diethoxy-1,4-dioxo-2-butanesulfonic acid
CID 110962
Diisobutyl sulfosuccinate
CID 61070
Sodium 1,4-diisopentyl sulphonatosuccinate
CID 23696781
Dipentyl sulfosuccinate
CID 70207
Dibutyl sulfosuccinate
CID 423891
Sodium dibutyl sulfosuccinate
CID 18538186
Butanedioic acid, sulfo-, 1,4-bis(4-methylpentyl) ester
CID 107313
1,4-Dioxo-1,4-di(propan-2-yloxy)butane-2-sulfonic acid
CID 90946
Sulfosuccinic acid di(1-methylisopentyl) ester
CID 102796
4-(4-Methylpentan-2-yloxy)-4-oxo-3-sulfobutanoic acid
CID 111366
Butanedioic acid, sulfo-, 1,4-bis(3-methylbutyl) ester
CID 3015353

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(2-methylbutoxy)-1,4-dioxobutane-2-sulfinic acid?
The IUPAC name of 1,4-bis(2-methylbutoxy)-1,4-dioxobutane-2-sulfinic acid (CID 20625946) is 1,4-bis(2-methylbutoxy)-1,4-dioxobutane-2-sulfinic acid.
What is the SMILES notation for 1,4-bis(2-methylbutoxy)-1,4-dioxobutane-2-sulfinic acid?
The canonical SMILES for 1,4-bis(2-methylbutoxy)-1,4-dioxobutane-2-sulfinic acid is CCC(C)COC(=O)CC(C(=O)OCC(C)CC)S(=O)O.
What is the InChIKey of 1,4-bis(2-methylbutoxy)-1,4-dioxobutane-2-sulfinic acid?
The InChIKey is QAQPTJOYBCCCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O6S/c1-5-10(3)8-19-13(15)7-12(21(17)18)14(16)20-9-11(4)6-2/h10-12H,5-9H2,1-4H3,(H,17,18).
What are the key properties of 1,4-bis(2-methylbutoxy)-1,4-dioxobutane-2-sulfinic acid?
1,4-bis(2-methylbutoxy)-1,4-dioxobutane-2-sulfinic acid has a molecular weight of 322.42 g/mol, XLogP of 2.15, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2-methylbutoxy)-1,4-dioxobutane-2-sulfinic acid is sourced from PubChem (CID 20625946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).