sodium 2,3-diformyloxypropyl methyl phosphate

C6H10NaO8P — CID 157232939

IUPACsodium 2,3-diformyloxypropyl methyl phosphate
SMILESCOP(=O)([O-])OCC(COC=O)OC=O.[Na+]
InChIInChI=1S/C6H11O8P.Na/c1-11-15(9,10)14-3-6(13-5-8)2-12-4-7;/h4-6H,2-3H2,1H3,(H,9,10);/q;+1/p-1
InChIKeyNULURPWUFVHXKJ-UHFFFAOYSA-M
MW264.10 g/mol
LogP-4.16
Rot. Bonds9

About sodium 2,3-diformyloxypropyl methyl phosphate

sodium 2,3-diformyloxypropyl methyl phosphate (PubChem CID 157232939) has the molecular formula C6H10NaO8P and a molecular weight of 264.10 g/mol. Its IUPAC name is sodium 2,3-diformyloxypropyl methyl phosphate.

Molecular Properties

Compound Namesodium 2,3-diformyloxypropyl methyl phosphate
PubChem CID157232939
Molecular FormulaC6H10NaO8P
Molecular Weight264.10 g/mol
Exact Mass264.00
IUPAC Namesodium 2,3-diformyloxypropyl methyl phosphate
SMILESCOP(=O)([O-])OCC(COC=O)OC=O.[Na+]
InChIInChI=1S/C6H11O8P.Na/c1-11-15(9,10)14-3-6(13-5-8)2-12-4-7;/h4-6H,2-3H2,1H3,(H,9,10);/q;+1/p-1
InChIKeyNULURPWUFVHXKJ-UHFFFAOYSA-M
XLogP-4.16
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.10
LogP ≤ 5-4.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,3-diformyloxypropyl acetate
CID 14344247
sodium ethyl methyl phosphate
CID 134607083
2-aminoethyl methyl phosphate
CID 59620632
aminomethyl methyl phosphate
CID 123377325
2-bromoethyl methyl phosphate
CID 20702667
phosphanium dimethyl phosphate
CID 118555188
barium(2+);bis(dimethyl phosphate)
CID 3835926
lithium 2,3-bis[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxy]propyl methyl phosphate
CID 101192936
2-[dimethyl(propan-2-yl)azaniumyl]ethyl methyl phosphate
CID 153309185
heptyl methyl phosphate
CID 22497569
[(2R)-2-hydroxy-3-phosphonooxypropyl] formate
CID 25163997
[3-(3-ethylpentadecoxy)-2-formyloxypropoxy]-[2-(trimethylazaniumyl)ethyl]phosphinate
CID 172828441

Frequently Asked Questions

What is the IUPAC name of sodium 2,3-diformyloxypropyl methyl phosphate?
The IUPAC name of sodium 2,3-diformyloxypropyl methyl phosphate (CID 157232939) is sodium 2,3-diformyloxypropyl methyl phosphate.
What is the SMILES notation for sodium 2,3-diformyloxypropyl methyl phosphate?
The canonical SMILES for sodium 2,3-diformyloxypropyl methyl phosphate is COP(=O)([O-])OCC(COC=O)OC=O.[Na+].
What is the InChIKey of sodium 2,3-diformyloxypropyl methyl phosphate?
The InChIKey is NULURPWUFVHXKJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11O8P.Na/c1-11-15(9,10)14-3-6(13-5-8)2-12-4-7;/h4-6H,2-3H2,1H3,(H,9,10);/q;+1/p-1.
What are the key properties of sodium 2,3-diformyloxypropyl methyl phosphate?
sodium 2,3-diformyloxypropyl methyl phosphate has a molecular weight of 264.10 g/mol, XLogP of -4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,3-diformyloxypropyl methyl phosphate is sourced from PubChem (CID 157232939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).