disodium;hydride;4-octadecan-9-yloxy-4-oxo-3-sulfobutanoic acid

C22H44Na2O7S — CID 173009951

IUPACdisodium;hydride;4-octadecan-9-yloxy-4-oxo-3-sulfobutanoic acid
SMILESCCCCCCCCCC(CCCCCCCC)OC(=O)C(CC(=O)O)S(=O)(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C22H42O7S.2Na.2H/c1-3-5-7-9-11-13-15-17-19(16-14-12-10-8-6-4-2)29-22(25)20(18-21(23)24)30(26,27)28;;;;/h19-20H,3-18H2,1-2H3,(H,23,24)(H,26,27,28);;;;/q;2*+1;2*-1
InChIKeyKKKCXZMNHDSDIS-UHFFFAOYSA-N
MW498.63 g/mol
LogP-0.25
Rot. Bonds20

About disodium;hydride;4-octadecan-9-yloxy-4-oxo-3-sulfobutanoic acid

disodium;hydride;4-octadecan-9-yloxy-4-oxo-3-sulfobutanoic acid (PubChem CID 173009951) has the molecular formula C22H44Na2O7S and a molecular weight of 498.63 g/mol. Its IUPAC name is disodium;hydride;4-octadecan-9-yloxy-4-oxo-3-sulfobutanoic acid.

Molecular Properties

Compound Namedisodium;hydride;4-octadecan-9-yloxy-4-oxo-3-sulfobutanoic acid
PubChem CID173009951
Molecular FormulaC22H44Na2O7S
Molecular Weight498.63 g/mol
Exact Mass498.26
IUPAC Namedisodium;hydride;4-octadecan-9-yloxy-4-oxo-3-sulfobutanoic acid
SMILESCCCCCCCCCC(CCCCCCCC)OC(=O)C(CC(=O)O)S(=O)(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C22H42O7S.2Na.2H/c1-3-5-7-9-11-13-15-17-19(16-14-12-10-8-6-4-2)29-22(25)20(18-21(23)24)30(26,27)28;;;;/h19-20H,3-18H2,1-2H3,(H,23,24)(H,26,27,28);;;;/q;2*+1;2*-1
InChIKeyKKKCXZMNHDSDIS-UHFFFAOYSA-N
XLogP-0.25
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 5-0.25
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
disodium;4-heptadecoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802739
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
4-(1-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid
CID 122611372
disodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfobutanoic acid;hydride
CID 174802871
4-(3-ethyloctan-4-yloxy)-4-oxo-3-sulfobutanoic acid
CID 22376308
potassium;hydride;4-(2-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid
CID 174802733
4-(4-ethyloctan-3-yloxy)-4-oxo-3-sulfobutanoic acid
CID 91359699

Frequently Asked Questions

What is the IUPAC name of disodium;hydride;4-octadecan-9-yloxy-4-oxo-3-sulfobutanoic acid?
The IUPAC name of disodium;hydride;4-octadecan-9-yloxy-4-oxo-3-sulfobutanoic acid (CID 173009951) is disodium;hydride;4-octadecan-9-yloxy-4-oxo-3-sulfobutanoic acid.
What is the SMILES notation for disodium;hydride;4-octadecan-9-yloxy-4-oxo-3-sulfobutanoic acid?
The canonical SMILES for disodium;hydride;4-octadecan-9-yloxy-4-oxo-3-sulfobutanoic acid is CCCCCCCCCC(CCCCCCCC)OC(=O)C(CC(=O)O)S(=O)(=O)O.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;hydride;4-octadecan-9-yloxy-4-oxo-3-sulfobutanoic acid?
The InChIKey is KKKCXZMNHDSDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O7S.2Na.2H/c1-3-5-7-9-11-13-15-17-19(16-14-12-10-8-6-4-2)29-22(25)20(18-21(23)24)30(26,27)28;;;;/h19-20H,3-18H2,1-2H3,(H,23,24)(H,26,27,28);;;;/q;2*+1;2*-1.
What are the key properties of disodium;hydride;4-octadecan-9-yloxy-4-oxo-3-sulfobutanoic acid?
disodium;hydride;4-octadecan-9-yloxy-4-oxo-3-sulfobutanoic acid has a molecular weight of 498.63 g/mol, XLogP of -0.25, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;hydride;4-octadecan-9-yloxy-4-oxo-3-sulfobutanoic acid is sourced from PubChem (CID 173009951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).