sodium;hydride;sulfo (Z,12R)-12-hydroxyoctadec-9-enoate

C18H35NaO6S — CID 173458027

IUPACsodium;hydride;sulfo (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OS(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C18H34O6S.Na.H/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)24-25(21,22)23;;/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,21,22,23);;/q;+1;-1/b12-9-;;/t17-;;/m1../s1
InChIKeyGLKNZOZOFHFXPI-GKKIQAINSA-N
MW402.53 g/mol
LogP1.46
Rot. Bonds16

About sodium;hydride;sulfo (Z,12R)-12-hydroxyoctadec-9-enoate

sodium;hydride;sulfo (Z,12R)-12-hydroxyoctadec-9-enoate (PubChem CID 173458027) has the molecular formula C18H35NaO6S and a molecular weight of 402.53 g/mol. Its IUPAC name is sodium;hydride;sulfo (Z,12R)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Namesodium;hydride;sulfo (Z,12R)-12-hydroxyoctadec-9-enoate
PubChem CID173458027
Molecular FormulaC18H35NaO6S
Molecular Weight402.53 g/mol
Exact Mass402.21
IUPAC Namesodium;hydride;sulfo (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OS(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C18H34O6S.Na.H/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)24-25(21,22)23;;/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,21,22,23);;/q;+1;-1/b12-9-;;/t17-;;/m1../s1
InChIKeyGLKNZOZOFHFXPI-GKKIQAINSA-N
XLogP1.46
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(Z,12R)-12-hydroxyoctadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 87086413
[(Z)-octadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 6432879
butyl (Z,12R)-12-hydroxyoctadec-9-enoate;sulfuric acid
CID 87781687
calcium;azane;hydride;[(Z)-octadec-9-enoyl] (Z,12R)-12-hydroxyoctadec-9-enoate
CID 173004932
methyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 5354133
ethyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 6437405
CID 175883907
CID 175883907
methyl (E)-9-hydroxytetradec-6-enoate
CID 156581365
[(Z,12R)-12-hydroxyoctadec-9-enyl] tetradecanoate
CID 168953312
[(Z,12R)-12-hydroxyoctadec-9-enyl] octatriacontanoate
CID 168953362
[(Z,12R)-12-hydroxyoctadec-9-enyl] hexadecanoate
CID 168953438
[2-hydroxy-3-[(E)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E)-12-hydroxyoctadec-9-enoate
CID 6438175

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;sulfo (Z,12R)-12-hydroxyoctadec-9-enoate?
The IUPAC name of sodium;hydride;sulfo (Z,12R)-12-hydroxyoctadec-9-enoate (CID 173458027) is sodium;hydride;sulfo (Z,12R)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for sodium;hydride;sulfo (Z,12R)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for sodium;hydride;sulfo (Z,12R)-12-hydroxyoctadec-9-enoate is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OS(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;hydride;sulfo (Z,12R)-12-hydroxyoctadec-9-enoate?
The InChIKey is GLKNZOZOFHFXPI-GKKIQAINSA-N. The full InChI is InChI=1S/C18H34O6S.Na.H/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)24-25(21,22)23;;/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,21,22,23);;/q;+1;-1/b12-9-;;/t17-;;/m1../s1.
What are the key properties of sodium;hydride;sulfo (Z,12R)-12-hydroxyoctadec-9-enoate?
sodium;hydride;sulfo (Z,12R)-12-hydroxyoctadec-9-enoate has a molecular weight of 402.53 g/mol, XLogP of 1.46, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;sulfo (Z,12R)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 173458027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).