sodium 1,4-dibutoxy-1,4-dioxobutane-2-sulfonic acid

C12H22NaO7S+ — CID 18538186

IUPACsodium 1,4-dibutoxy-1,4-dioxobutane-2-sulfonic acid
SMILESCCCCOC(=O)CC(C(=O)OCCCC)S(=O)(=O)O.[Na+]
InChIInChI=1S/C12H22O7S.Na/c1-3-5-7-18-11(13)9-10(20(15,16)17)12(14)19-8-6-4-2;/h10H,3-9H2,1-2H3,(H,15,16,17);/q;+1
InChIKeyJLABKOUORPVZCA-UHFFFAOYSA-N
MW333.36 g/mol
LogP-1.68
Rot. Bonds10

About sodium 1,4-dibutoxy-1,4-dioxobutane-2-sulfonic acid

sodium 1,4-dibutoxy-1,4-dioxobutane-2-sulfonic acid (PubChem CID 18538186) has the molecular formula C12H22NaO7S+ and a molecular weight of 333.36 g/mol. Its IUPAC name is sodium 1,4-dibutoxy-1,4-dioxobutane-2-sulfonic acid.

Molecular Properties

Compound Namesodium 1,4-dibutoxy-1,4-dioxobutane-2-sulfonic acid
PubChem CID18538186
Molecular FormulaC12H22NaO7S+
Molecular Weight333.36 g/mol
Exact Mass333.10
IUPAC Namesodium 1,4-dibutoxy-1,4-dioxobutane-2-sulfonic acid
SMILESCCCCOC(=O)CC(C(=O)OCCCC)S(=O)(=O)O.[Na+]
InChIInChI=1S/C12H22O7S.Na/c1-3-5-7-18-11(13)9-10(20(15,16)17)12(14)19-8-6-4-2;/h10H,3-9H2,1-2H3,(H,15,16,17);/q;+1
InChIKeyJLABKOUORPVZCA-UHFFFAOYSA-N
XLogP-1.68
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 5-1.68
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'}

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Related Compounds

sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride
CID 172742887
1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid
CID 174797153
azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid
CID 172862876
CID 87803052
CID 87803052
1,4-bis(2-butoxyethoxy)-1,4-dioxobutane-2-sulfonic acid;1,4-bis[2-(2-butoxyethoxy)ethoxy]-1,4-dioxobutane-2-sulfonic acid
CID 160545561
4-dodecoxy-1,4-dioxo-1-propoxybutane-2-sulfonic acid
CID 175278383
1,4-didecoxy-1,4-dioxobutane-2-sulfonic acid;tetrabutylazanium
CID 175021440
4-dodecoxy-1-[2-[6-[2-(4-dodecoxy-4-oxo-2-sulfobutanoyl)oxyethoxy]hexoxy]ethoxy]-1,4-dioxobutane-2-sulfonic acid
CID 122378233
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;dodecyl sulfate
CID 161323321
CID 159486892
CID 159486892
disodium;hydride;4-oxo-2-sulfo-4-tridecoxybutanoic acid
CID 174767922
CID 158735342
CID 158735342

Frequently Asked Questions

What is the IUPAC name of sodium 1,4-dibutoxy-1,4-dioxobutane-2-sulfonic acid?
The IUPAC name of sodium 1,4-dibutoxy-1,4-dioxobutane-2-sulfonic acid (CID 18538186) is sodium 1,4-dibutoxy-1,4-dioxobutane-2-sulfonic acid.
What is the SMILES notation for sodium 1,4-dibutoxy-1,4-dioxobutane-2-sulfonic acid?
The canonical SMILES for sodium 1,4-dibutoxy-1,4-dioxobutane-2-sulfonic acid is CCCCOC(=O)CC(C(=O)OCCCC)S(=O)(=O)O.[Na+].
What is the InChIKey of sodium 1,4-dibutoxy-1,4-dioxobutane-2-sulfonic acid?
The InChIKey is JLABKOUORPVZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O7S.Na/c1-3-5-7-18-11(13)9-10(20(15,16)17)12(14)19-8-6-4-2;/h10H,3-9H2,1-2H3,(H,15,16,17);/q;+1.
What are the key properties of sodium 1,4-dibutoxy-1,4-dioxobutane-2-sulfonic acid?
sodium 1,4-dibutoxy-1,4-dioxobutane-2-sulfonic acid has a molecular weight of 333.36 g/mol, XLogP of -1.68, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,4-dibutoxy-1,4-dioxobutane-2-sulfonic acid is sourced from PubChem (CID 18538186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).