disodium;4-heptadecoxy-4-oxo-3-sulfobutanoic acid;hydride

C21H42Na2O7S — CID 174802739

IUPACdisodium;4-heptadecoxy-4-oxo-3-sulfobutanoic acid;hydride
SMILESCCCCCCCCCCCCCCCCCOC(=O)C(CC(=O)O)S(=O)(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C21H40O7S.2Na.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-21(24)19(18-20(22)23)29(25,26)27;;;;/h19H,2-18H2,1H3,(H,22,23)(H,25,26,27);;;;/q;2*+1;2*-1
InChIKeyGXESOIMQASOPJG-UHFFFAOYSA-N
MW484.61 g/mol
LogP-0.63
Rot. Bonds20

About disodium;4-heptadecoxy-4-oxo-3-sulfobutanoic acid;hydride

disodium;4-heptadecoxy-4-oxo-3-sulfobutanoic acid;hydride (PubChem CID 174802739) has the molecular formula C21H42Na2O7S and a molecular weight of 484.61 g/mol. Its IUPAC name is disodium;4-heptadecoxy-4-oxo-3-sulfobutanoic acid;hydride.

Molecular Properties

Compound Namedisodium;4-heptadecoxy-4-oxo-3-sulfobutanoic acid;hydride
PubChem CID174802739
Molecular FormulaC21H42Na2O7S
Molecular Weight484.61 g/mol
Exact Mass484.24
IUPAC Namedisodium;4-heptadecoxy-4-oxo-3-sulfobutanoic acid;hydride
SMILESCCCCCCCCCCCCCCCCCOC(=O)C(CC(=O)O)S(=O)(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C21H40O7S.2Na.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-21(24)19(18-20(22)23)29(25,26)27;;;;/h19H,2-18H2,1H3,(H,22,23)(H,25,26,27);;;;/q;2*+1;2*-1
InChIKeyGXESOIMQASOPJG-UHFFFAOYSA-N
XLogP-0.63
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 5-0.63
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

disodium;hydride;4-oxo-3-sulfo-4-undecoxybutanoic acid
CID 174803129
sodium;4-hexoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802925
sodium;azane;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 173345327
calcium;hydride;4-nonoxy-4-oxo-3-sulfobutanoic acid
CID 174803252
dipotassium;hydride;4-octadecoxy-4-oxo-3-sulfobutanoic acid
CID 174803193
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;4-heptadecoxy-4-oxo-3-sulfobutanoic acid;hydride?
The IUPAC name of disodium;4-heptadecoxy-4-oxo-3-sulfobutanoic acid;hydride (CID 174802739) is disodium;4-heptadecoxy-4-oxo-3-sulfobutanoic acid;hydride.
What is the SMILES notation for disodium;4-heptadecoxy-4-oxo-3-sulfobutanoic acid;hydride?
The canonical SMILES for disodium;4-heptadecoxy-4-oxo-3-sulfobutanoic acid;hydride is CCCCCCCCCCCCCCCCCOC(=O)C(CC(=O)O)S(=O)(=O)O.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;4-heptadecoxy-4-oxo-3-sulfobutanoic acid;hydride?
The InChIKey is GXESOIMQASOPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O7S.2Na.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-21(24)19(18-20(22)23)29(25,26)27;;;;/h19H,2-18H2,1H3,(H,22,23)(H,25,26,27);;;;/q;2*+1;2*-1.
What are the key properties of disodium;4-heptadecoxy-4-oxo-3-sulfobutanoic acid;hydride?
disodium;4-heptadecoxy-4-oxo-3-sulfobutanoic acid;hydride has a molecular weight of 484.61 g/mol, XLogP of -0.63, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-heptadecoxy-4-oxo-3-sulfobutanoic acid;hydride is sourced from PubChem (CID 174802739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).