disodium;hydride;4-oxo-3-sulfo-4-undecoxybutanoic acid

C15H30Na2O7S — CID 174803129

IUPACdisodium;hydride;4-oxo-3-sulfo-4-undecoxybutanoic acid
SMILESCCCCCCCCCCCOC(=O)C(CC(=O)O)S(=O)(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C15H28O7S.2Na.2H/c1-2-3-4-5-6-7-8-9-10-11-22-15(18)13(12-14(16)17)23(19,20)21;;;;/h13H,2-12H2,1H3,(H,16,17)(H,19,20,21);;;;/q;2*+1;2*-1
InChIKeyFGLHCBLZSYKYPO-UHFFFAOYSA-N
MW400.45 g/mol
LogP-2.98
Rot. Bonds14

About disodium;hydride;4-oxo-3-sulfo-4-undecoxybutanoic acid

disodium;hydride;4-oxo-3-sulfo-4-undecoxybutanoic acid (PubChem CID 174803129) has the molecular formula C15H30Na2O7S and a molecular weight of 400.45 g/mol. Its IUPAC name is disodium;hydride;4-oxo-3-sulfo-4-undecoxybutanoic acid.

Molecular Properties

Compound Namedisodium;hydride;4-oxo-3-sulfo-4-undecoxybutanoic acid
PubChem CID174803129
Molecular FormulaC15H30Na2O7S
Molecular Weight400.45 g/mol
Exact Mass400.15
IUPAC Namedisodium;hydride;4-oxo-3-sulfo-4-undecoxybutanoic acid
SMILESCCCCCCCCCCCOC(=O)C(CC(=O)O)S(=O)(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C15H28O7S.2Na.2H/c1-2-3-4-5-6-7-8-9-10-11-22-15(18)13(12-14(16)17)23(19,20)21;;;;/h13H,2-12H2,1H3,(H,16,17)(H,19,20,21);;;;/q;2*+1;2*-1
InChIKeyFGLHCBLZSYKYPO-UHFFFAOYSA-N
XLogP-2.98
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 5-2.98
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;4-hexoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802925
disodium;4-heptadecoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802739
sodium;azane;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 173345327
dipotassium;hydride;4-octadecoxy-4-oxo-3-sulfobutanoic acid
CID 174803193
calcium;hydride;4-nonoxy-4-oxo-3-sulfobutanoic acid
CID 174803252
sodium;4-dodecoxy-4-oxo-3-sulfobutanoic acid;ethane-1,2-diol;hydride
CID 174643431
disodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfobutanoic acid;hydride
CID 174802871
potassium;hydride;4-(2-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid
CID 174802733
4-oxo-4-(2-pentadecoxyethoxy)-3-sulfobutanoic acid
CID 161124687
4-(2-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid
CID 122611369
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

Frequently Asked Questions

What is the IUPAC name of disodium;hydride;4-oxo-3-sulfo-4-undecoxybutanoic acid?
The IUPAC name of disodium;hydride;4-oxo-3-sulfo-4-undecoxybutanoic acid (CID 174803129) is disodium;hydride;4-oxo-3-sulfo-4-undecoxybutanoic acid.
What is the SMILES notation for disodium;hydride;4-oxo-3-sulfo-4-undecoxybutanoic acid?
The canonical SMILES for disodium;hydride;4-oxo-3-sulfo-4-undecoxybutanoic acid is CCCCCCCCCCCOC(=O)C(CC(=O)O)S(=O)(=O)O.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;hydride;4-oxo-3-sulfo-4-undecoxybutanoic acid?
The InChIKey is FGLHCBLZSYKYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O7S.2Na.2H/c1-2-3-4-5-6-7-8-9-10-11-22-15(18)13(12-14(16)17)23(19,20)21;;;;/h13H,2-12H2,1H3,(H,16,17)(H,19,20,21);;;;/q;2*+1;2*-1.
What are the key properties of disodium;hydride;4-oxo-3-sulfo-4-undecoxybutanoic acid?
disodium;hydride;4-oxo-3-sulfo-4-undecoxybutanoic acid has a molecular weight of 400.45 g/mol, XLogP of -2.98, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;hydride;4-oxo-3-sulfo-4-undecoxybutanoic acid is sourced from PubChem (CID 174803129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).