sodium [methoxy(oxido)phosphinothioyl] dodecanoate

C13H26NaO4PS — CID 175136514

IUPACsodium [methoxy(oxido)phosphinothioyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OP([O-])(=S)OC.[Na+]
InChIInChI=1S/C13H27O4PS.Na/c1-3-4-5-6-7-8-9-10-11-12-13(14)17-18(15,19)16-2;/h3-12H2,1-2H3,(H,15,19);/q;+1/p-1
InChIKeyWLGXYFJDXAWZAI-UHFFFAOYSA-M
MW332.38 g/mol
LogP0.69
Rot. Bonds12

About sodium [methoxy(oxido)phosphinothioyl] dodecanoate

sodium [methoxy(oxido)phosphinothioyl] dodecanoate (PubChem CID 175136514) has the molecular formula C13H26NaO4PS and a molecular weight of 332.38 g/mol. Its IUPAC name is sodium [methoxy(oxido)phosphinothioyl] dodecanoate.

Molecular Properties

Compound Namesodium [methoxy(oxido)phosphinothioyl] dodecanoate
PubChem CID175136514
Molecular FormulaC13H26NaO4PS
Molecular Weight332.38 g/mol
Exact Mass332.12
IUPAC Namesodium [methoxy(oxido)phosphinothioyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OP([O-])(=S)OC.[Na+]
InChIInChI=1S/C13H27O4PS.Na/c1-3-4-5-6-7-8-9-10-11-12-13(14)17-18(15,19)16-2;/h3-12H2,1-2H3,(H,15,19);/q;+1/p-1
InChIKeyWLGXYFJDXAWZAI-UHFFFAOYSA-M
XLogP0.69
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium methyl octadecanoyl phosphate
CID 172713208
sodium;hydride;[hydroxy(methoxy)phosphinothioyl] dodecanoate
CID 174913786
[hydroxy(methoxy)phosphoryl] octadecanoate
CID 172713209
di(octanoyloxy)phosphoryl octanoate
CID 57032543
pentanoyl phosphate
CID 149253052
trisodium;hydride;phosphono octadecanoate
CID 175375815
[hydroxy(octadecanoyloxy)phosphoryl] octadecanoate
CID 50913067
methyl tetradecanoate
CID 89052795
methyl octadecanoate;methyl octanoate
CID 157178883
methyl heptanoate
CID 7826
methyl heptadecanoate
CID 15609
fluoro(icosanoyloxy)phosphinic acid
CID 175870939

Frequently Asked Questions

What is the IUPAC name of sodium [methoxy(oxido)phosphinothioyl] dodecanoate?
The IUPAC name of sodium [methoxy(oxido)phosphinothioyl] dodecanoate (CID 175136514) is sodium [methoxy(oxido)phosphinothioyl] dodecanoate.
What is the SMILES notation for sodium [methoxy(oxido)phosphinothioyl] dodecanoate?
The canonical SMILES for sodium [methoxy(oxido)phosphinothioyl] dodecanoate is CCCCCCCCCCCC(=O)OP([O-])(=S)OC.[Na+].
What is the InChIKey of sodium [methoxy(oxido)phosphinothioyl] dodecanoate?
The InChIKey is WLGXYFJDXAWZAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H27O4PS.Na/c1-3-4-5-6-7-8-9-10-11-12-13(14)17-18(15,19)16-2;/h3-12H2,1-2H3,(H,15,19);/q;+1/p-1.
What are the key properties of sodium [methoxy(oxido)phosphinothioyl] dodecanoate?
sodium [methoxy(oxido)phosphinothioyl] dodecanoate has a molecular weight of 332.38 g/mol, XLogP of 0.69, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [methoxy(oxido)phosphinothioyl] dodecanoate is sourced from PubChem (CID 175136514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).