sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;dodecyl sulfate

C32H63NaO11S2 — CID 161323321

IUPACsodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;dodecyl sulfate
SMILESCCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)O.[Na+]
InChIInChI=1S/C20H38O7S.C12H26O4S.Na/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;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h18H,3-17H2,1-2H3,(H,23,24,25);2-12H2,1H3,(H,13,14,15);/q;;+1/p-1
InChIKeyVKLAJNASFTYYMS-UHFFFAOYSA-M
MW710.97 g/mol
LogP4.83
Rot. Bonds30

About sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;dodecyl sulfate

sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;dodecyl sulfate (PubChem CID 161323321) has the molecular formula C32H63NaO11S2 and a molecular weight of 710.97 g/mol. Its IUPAC name is sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;dodecyl sulfate.

Molecular Properties

Compound Namesodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;dodecyl sulfate
PubChem CID161323321
Molecular FormulaC32H63NaO11S2
Molecular Weight710.97 g/mol
Exact Mass710.37
IUPAC Namesodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;dodecyl sulfate
SMILESCCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)O.[Na+]
InChIInChI=1S/C20H38O7S.C12H26O4S.Na/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;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h18H,3-17H2,1-2H3,(H,23,24,25);2-12H2,1H3,(H,13,14,15);/q;;+1/p-1
InChIKeyVKLAJNASFTYYMS-UHFFFAOYSA-M
XLogP4.83
TPSA173.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.97
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', '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
4-dodecoxy-1,4-dioxo-1-propoxybutane-2-sulfonic acid
CID 175278383
sodium 1,4-dibutoxy-1,4-dioxobutane-2-sulfonic acid
CID 18538186
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;silane
CID 173418135
1,4-didecoxy-1,4-dioxobutane-2-sulfonic acid;tetrabutylazanium
CID 175021440
lithium 1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfonate
CID 172846113
4-dodecoxy-1-[2-[6-[2-(4-dodecoxy-4-oxo-2-sulfobutanoyl)oxyethoxy]hexoxy]ethoxy]-1,4-dioxobutane-2-sulfonic acid
CID 122378233
potassium 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate
CID 58122610
sodium 4-decoxy-4-oxo-3-sulfobutanoate
CID 161399413

Frequently Asked Questions

What is the IUPAC name of sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;dodecyl sulfate?
The IUPAC name of sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;dodecyl sulfate (CID 161323321) is sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;dodecyl sulfate.
What is the SMILES notation for sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;dodecyl sulfate?
The canonical SMILES for sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;dodecyl sulfate is CCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)O.[Na+].
What is the InChIKey of sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;dodecyl sulfate?
The InChIKey is VKLAJNASFTYYMS-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H38O7S.C12H26O4S.Na/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;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h18H,3-17H2,1-2H3,(H,23,24,25);2-12H2,1H3,(H,13,14,15);/q;;+1/p-1.
What are the key properties of sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;dodecyl sulfate?
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;dodecyl sulfate has a molecular weight of 710.97 g/mol, XLogP of 4.83, 30 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;dodecyl sulfate is sourced from PubChem (CID 161323321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).