sodium bis(2-ethylhexyl) phosphate

C16H34NaO4P — CID 23683737

IUPACsodium bis(2-ethylhexyl) phosphate
SMILESCCCCC(CC)COP(=O)([O-])OCC(CC)CCCC.[Na+]
InChIInChI=1S/C16H35O4P.Na/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2;/h15-16H,5-14H2,1-4H3,(H,17,18);/q;+1/p-1
InChIKeyAOBMIXQSBXYCFW-UHFFFAOYSA-M
MW344.41 g/mol
LogP1.92
Rot. Bonds14

About sodium bis(2-ethylhexyl) phosphate

sodium bis(2-ethylhexyl) phosphate (PubChem CID 23683737) has the molecular formula C16H34NaO4P and a molecular weight of 344.41 g/mol. Its IUPAC name is sodium bis(2-ethylhexyl) phosphate.

Molecular Properties

Compound Namesodium bis(2-ethylhexyl) phosphate
PubChem CID23683737
Molecular FormulaC16H34NaO4P
Molecular Weight344.41 g/mol
Exact Mass344.21
IUPAC Namesodium bis(2-ethylhexyl) phosphate
SMILESCCCCC(CC)COP(=O)([O-])OCC(CC)CCCC.[Na+]
InChIInChI=1S/C16H35O4P.Na/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2;/h15-16H,5-14H2,1-4H3,(H,17,18);/q;+1/p-1
InChIKeyAOBMIXQSBXYCFW-UHFFFAOYSA-M
XLogP1.92
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium bis(2-ethylhexyl) phosphate?
The IUPAC name of sodium bis(2-ethylhexyl) phosphate (CID 23683737) is sodium bis(2-ethylhexyl) phosphate.
What is the SMILES notation for sodium bis(2-ethylhexyl) phosphate?
The canonical SMILES for sodium bis(2-ethylhexyl) phosphate is CCCCC(CC)COP(=O)([O-])OCC(CC)CCCC.[Na+].
What is the InChIKey of sodium bis(2-ethylhexyl) phosphate?
The InChIKey is AOBMIXQSBXYCFW-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H35O4P.Na/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2;/h15-16H,5-14H2,1-4H3,(H,17,18);/q;+1/p-1.
What are the key properties of sodium bis(2-ethylhexyl) phosphate?
sodium bis(2-ethylhexyl) phosphate has a molecular weight of 344.41 g/mol, XLogP of 1.92, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium bis(2-ethylhexyl) phosphate is sourced from PubChem (CID 23683737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).