disodium;hydride;4-oxo-2-sulfo-4-tridecoxybutanoic acid

C17H34Na2O7S — CID 174767922

IUPACdisodium;hydride;4-oxo-2-sulfo-4-tridecoxybutanoic acid
SMILESCCCCCCCCCCCCCOC(=O)CC(C(=O)O)S(=O)(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C17H32O7S.2Na.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-24-16(18)14-15(17(19)20)25(21,22)23;;;;/h15H,2-14H2,1H3,(H,19,20)(H,21,22,23);;;;/q;2*+1;2*-1
InChIKeyZCCQLSGIOMZDTG-UHFFFAOYSA-N
MW428.50 g/mol
LogP-2.20
Rot. Bonds16

About disodium;hydride;4-oxo-2-sulfo-4-tridecoxybutanoic acid

disodium;hydride;4-oxo-2-sulfo-4-tridecoxybutanoic acid (PubChem CID 174767922) has the molecular formula C17H34Na2O7S and a molecular weight of 428.50 g/mol. Its IUPAC name is disodium;hydride;4-oxo-2-sulfo-4-tridecoxybutanoic acid.

Molecular Properties

Compound Namedisodium;hydride;4-oxo-2-sulfo-4-tridecoxybutanoic acid
PubChem CID174767922
Molecular FormulaC17H34Na2O7S
Molecular Weight428.50 g/mol
Exact Mass428.18
IUPAC Namedisodium;hydride;4-oxo-2-sulfo-4-tridecoxybutanoic acid
SMILESCCCCCCCCCCCCCOC(=O)CC(C(=O)O)S(=O)(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C17H32O7S.2Na.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-24-16(18)14-15(17(19)20)25(21,22)23;;;;/h15H,2-14H2,1H3,(H,19,20)(H,21,22,23);;;;/q;2*+1;2*-1
InChIKeyZCCQLSGIOMZDTG-UHFFFAOYSA-N
XLogP-2.20
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 5-2.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
disodium;hydride;4-(6-methylheptoxy)-4-oxo-2-sulfobutanoic acid
CID 174741661
4-dodecoxy-1,4-dioxo-1-propoxybutane-2-sulfonic acid
CID 175278383
disodium;4-heptadecoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802739
disodium;hydride;4-oxo-3-sulfo-4-undecoxybutanoic acid
CID 174803129
sodium;4-hexoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802925
sodium 1,4-dibutoxy-1,4-dioxobutane-2-sulfonic acid
CID 18538186
4-octoxy-2-octoxysulfonyl-4-oxobutanoic acid
CID 23617551
1,4-didecoxy-1,4-dioxobutane-2-sulfonic acid;tetrabutylazanium
CID 175021440

Frequently Asked Questions

What is the IUPAC name of disodium;hydride;4-oxo-2-sulfo-4-tridecoxybutanoic acid?
The IUPAC name of disodium;hydride;4-oxo-2-sulfo-4-tridecoxybutanoic acid (CID 174767922) is disodium;hydride;4-oxo-2-sulfo-4-tridecoxybutanoic acid.
What is the SMILES notation for disodium;hydride;4-oxo-2-sulfo-4-tridecoxybutanoic acid?
The canonical SMILES for disodium;hydride;4-oxo-2-sulfo-4-tridecoxybutanoic acid is CCCCCCCCCCCCCOC(=O)CC(C(=O)O)S(=O)(=O)O.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;hydride;4-oxo-2-sulfo-4-tridecoxybutanoic acid?
The InChIKey is ZCCQLSGIOMZDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O7S.2Na.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-24-16(18)14-15(17(19)20)25(21,22)23;;;;/h15H,2-14H2,1H3,(H,19,20)(H,21,22,23);;;;/q;2*+1;2*-1.
What are the key properties of disodium;hydride;4-oxo-2-sulfo-4-tridecoxybutanoic acid?
disodium;hydride;4-oxo-2-sulfo-4-tridecoxybutanoic acid has a molecular weight of 428.50 g/mol, XLogP of -2.20, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;hydride;4-oxo-2-sulfo-4-tridecoxybutanoic acid is sourced from PubChem (CID 174767922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).