sodium 18-hydroxy-18-oxooctadecane-1-sulfonate

C18H35NaO5S — CID 23675887

IUPACsodium 18-hydroxy-18-oxooctadecane-1-sulfonate
SMILESO=C(O)CCCCCCCCCCCCCCCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C18H36O5S.Na/c19-18(20)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-24(21,22)23;/h1-17H2,(H,19,20)(H,21,22,23);/q;+1/p-1
InChIKeyPMCRAALPHHXOIX-UHFFFAOYSA-M
MW386.53 g/mol
LogP1.86
Rot. Bonds18

About sodium 18-hydroxy-18-oxooctadecane-1-sulfonate

sodium 18-hydroxy-18-oxooctadecane-1-sulfonate (PubChem CID 23675887) has the molecular formula C18H35NaO5S and a molecular weight of 386.53 g/mol. Its IUPAC name is sodium 18-hydroxy-18-oxooctadecane-1-sulfonate.

Molecular Properties

Compound Namesodium 18-hydroxy-18-oxooctadecane-1-sulfonate
PubChem CID23675887
Molecular FormulaC18H35NaO5S
Molecular Weight386.53 g/mol
Exact Mass386.21
IUPAC Namesodium 18-hydroxy-18-oxooctadecane-1-sulfonate
SMILESO=C(O)CCCCCCCCCCCCCCCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C18H36O5S.Na/c19-18(20)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-24(21,22)23;/h1-17H2,(H,19,20)(H,21,22,23);/q;+1/p-1
InChIKeyPMCRAALPHHXOIX-UHFFFAOYSA-M
XLogP1.86
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of sodium 18-hydroxy-18-oxooctadecane-1-sulfonate?
The IUPAC name of sodium 18-hydroxy-18-oxooctadecane-1-sulfonate (CID 23675887) is sodium 18-hydroxy-18-oxooctadecane-1-sulfonate.
What is the SMILES notation for sodium 18-hydroxy-18-oxooctadecane-1-sulfonate?
The canonical SMILES for sodium 18-hydroxy-18-oxooctadecane-1-sulfonate is O=C(O)CCCCCCCCCCCCCCCCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 18-hydroxy-18-oxooctadecane-1-sulfonate?
The InChIKey is PMCRAALPHHXOIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H36O5S.Na/c19-18(20)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-24(21,22)23;/h1-17H2,(H,19,20)(H,21,22,23);/q;+1/p-1.
What are the key properties of sodium 18-hydroxy-18-oxooctadecane-1-sulfonate?
sodium 18-hydroxy-18-oxooctadecane-1-sulfonate has a molecular weight of 386.53 g/mol, XLogP of 1.86, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 18-hydroxy-18-oxooctadecane-1-sulfonate is sourced from PubChem (CID 23675887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).