sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride

C20H38ClNaO7S — CID 172742887

IUPACsodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride
SMILESCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)O.[Cl-].[Na+]
InChIInChI=1S/C20H38O7S.ClH.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;;/h18H,3-17H2,1-2H3,(H,23,24,25);1H;/q;;+1/p-1
InChIKeyJIGQLKXEOBTPHK-UHFFFAOYSA-M
MW481.03 g/mol
LogP-1.55
Rot. Bonds18

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

sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride (PubChem CID 172742887) has the molecular formula C20H38ClNaO7S and a molecular weight of 481.03 g/mol. Its IUPAC name is sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride.

Molecular Properties

Compound Namesodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride
PubChem CID172742887
Molecular FormulaC20H38ClNaO7S
Molecular Weight481.03 g/mol
Exact Mass480.19
IUPAC Namesodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride
SMILESCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)O.[Cl-].[Na+]
InChIInChI=1S/C20H38O7S.ClH.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;;/h18H,3-17H2,1-2H3,(H,23,24,25);1H;/q;;+1/p-1
InChIKeyJIGQLKXEOBTPHK-UHFFFAOYSA-M
XLogP-1.55
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.03
LogP ≤ 5-1.55
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

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
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
CID 172740203
CID 172740203

Frequently Asked Questions

What is the IUPAC name of sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride?
The IUPAC name of sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride (CID 172742887) is sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride.
What is the SMILES notation for sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride?
The canonical SMILES for sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride is CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)O.[Cl-].[Na+].
What is the InChIKey of sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride?
The InChIKey is JIGQLKXEOBTPHK-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H38O7S.ClH.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;;/h18H,3-17H2,1-2H3,(H,23,24,25);1H;/q;;+1/p-1.
What are the key properties of sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride?
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride has a molecular weight of 481.03 g/mol, XLogP of -1.55, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride is sourced from PubChem (CID 172742887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).