trisodium;dihydrogen phosphate;acetate;chloride

C2H5ClNa3O6P — CID 159492311

IUPACtrisodium;dihydrogen phosphate;acetate;chloride
SMILESCC(=O)[O-].O=P([O-])(O)O.[Cl-].[Na+].[Na+].[Na+]
InChIInChI=1S/C2H4O2.ClH.3Na.H3O4P/c1-2(3)4;;;;;1-5(2,3)4/h1H3,(H,3,4);1H;;;;(H3,1,2,3,4)/q;;3*+1;/p-3
InChIKeyLYIRPUGIDGUGRA-UHFFFAOYSA-K
MW260.45 g/mol
LogP-14.79
Rot. Bonds

About trisodium;dihydrogen phosphate;acetate;chloride

trisodium;dihydrogen phosphate;acetate;chloride (PubChem CID 159492311) has the molecular formula C2H5ClNa3O6P and a molecular weight of 260.45 g/mol. Its IUPAC name is trisodium;dihydrogen phosphate;acetate;chloride.

Molecular Properties

Compound Nametrisodium;dihydrogen phosphate;acetate;chloride
PubChem CID159492311
Molecular FormulaC2H5ClNa3O6P
Molecular Weight260.45 g/mol
Exact Mass259.92
IUPAC Nametrisodium;dihydrogen phosphate;acetate;chloride
SMILESCC(=O)[O-].O=P([O-])(O)O.[Cl-].[Na+].[Na+].[Na+]
InChIInChI=1S/C2H4O2.ClH.3Na.H3O4P/c1-2(3)4;;;;;1-5(2,3)4/h1H3,(H,3,4);1H;;;;(H3,1,2,3,4)/q;;3*+1;/p-3
InChIKeyLYIRPUGIDGUGRA-UHFFFAOYSA-K
XLogP-14.79
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.45
LogP ≤ 5-14.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

disodium;dihydrogen phosphate;acetate
CID 86638819
trisodium;acetic acid;hydrogen phosphate;chloride
CID 175955143
magnesium;potassium;disodium;acetic acid;hydrogen phosphate;triacetate
CID 173174161
calcium;sodium;dihydrogen phosphate;carbonate
CID 142655218
disodium;acetate;chloride;trihydrate
CID 160847584
aluminum;sodium;acetate;trichloride
CID 173360119
potassium;sodium;dihydrogen phosphate;chloride
CID 161315092
dipotassium;sodium;bis(dihydrogen phosphate);chloride
CID 161050974
calcium;sodium;dihydrogen phosphate;dichloride
CID 174783945
trisodium;butanedioate;dihydrogen phosphate
CID 160603820
sodium dihydroxy(32P)phosphinate
CID 23694678
nonasodium;nonaacetate
CID 173443222

Frequently Asked Questions

What is the IUPAC name of trisodium;dihydrogen phosphate;acetate;chloride?
The IUPAC name of trisodium;dihydrogen phosphate;acetate;chloride (CID 159492311) is trisodium;dihydrogen phosphate;acetate;chloride.
What is the SMILES notation for trisodium;dihydrogen phosphate;acetate;chloride?
The canonical SMILES for trisodium;dihydrogen phosphate;acetate;chloride is CC(=O)[O-].O=P([O-])(O)O.[Cl-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;dihydrogen phosphate;acetate;chloride?
The InChIKey is LYIRPUGIDGUGRA-UHFFFAOYSA-K. The full InChI is InChI=1S/C2H4O2.ClH.3Na.H3O4P/c1-2(3)4;;;;;1-5(2,3)4/h1H3,(H,3,4);1H;;;;(H3,1,2,3,4)/q;;3*+1;/p-3.
What are the key properties of trisodium;dihydrogen phosphate;acetate;chloride?
trisodium;dihydrogen phosphate;acetate;chloride has a molecular weight of 260.45 g/mol, XLogP of -14.79, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;dihydrogen phosphate;acetate;chloride is sourced from PubChem (CID 159492311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).