hydroxymethylphosphanium;acetate;phosphate

C6H27O10P5 — CID 163479536

IUPAChydroxymethylphosphanium;acetate;phosphate
SMILESCC(=O)[O-].O=P([O-])([O-])[O-].OC[PH3+].OC[PH3+].OC[PH3+].OC[PH3+]
InChIInChI=1S/C2H4O2.4CH5OP.H3O4P/c1-2(3)4;4*2-1-3;1-5(2,3)4/h1H3,(H,3,4);4*2H,1,3H2;(H3,1,2,3,4)
InChIKeyCDIHNQOOGNMTBR-UHFFFAOYSA-N
MW414.14 g/mol
LogP-5.89
Rot. Bonds

About hydroxymethylphosphanium;acetate;phosphate

hydroxymethylphosphanium;acetate;phosphate (PubChem CID 163479536) has the molecular formula C6H27O10P5 and a molecular weight of 414.14 g/mol. Its IUPAC name is hydroxymethylphosphanium;acetate;phosphate.

Molecular Properties

Compound Namehydroxymethylphosphanium;acetate;phosphate
PubChem CID163479536
Molecular FormulaC6H27O10P5
Molecular Weight414.14 g/mol
Exact Mass414.03
IUPAC Namehydroxymethylphosphanium;acetate;phosphate
SMILESCC(=O)[O-].O=P([O-])([O-])[O-].OC[PH3+].OC[PH3+].OC[PH3+].OC[PH3+]
InChIInChI=1S/C2H4O2.4CH5OP.H3O4P/c1-2(3)4;4*2-1-3;1-5(2,3)4/h1H3,(H,3,4);4*2H,1,3H2;(H3,1,2,3,4)
InChIKeyCDIHNQOOGNMTBR-UHFFFAOYSA-N
XLogP-5.89
TPSA207.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.14
LogP ≤ 5-5.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tris(2-hydroxyethylphosphanium);phosphate
CID 159553756
strontium;ethane-1,2-diol;diacetate
CID 159361133
sodium;dodecane-1,12-diol;acetate
CID 162312075
disodium;dihydrogen phosphate;acetate
CID 86638819
tripotassium;tris(ethane-1,2-diol);phosphate
CID 19811130
sodium;acetic acid;ethane-1,2-diol;acetate
CID 174903059
trisodium;dihydrogen phosphate;acetate;chloride
CID 159492311
silver;ethanol;acetate
CID 162162273
butylphosphanium diacetate
CID 172711940
butylphosphanium acetate
CID 18551477
europium(2+);propanoate
CID 88778777
pentapotassium;carbonate;phosphate
CID 173178340

Frequently Asked Questions

What is the IUPAC name of hydroxymethylphosphanium;acetate;phosphate?
The IUPAC name of hydroxymethylphosphanium;acetate;phosphate (CID 163479536) is hydroxymethylphosphanium;acetate;phosphate.
What is the SMILES notation for hydroxymethylphosphanium;acetate;phosphate?
The canonical SMILES for hydroxymethylphosphanium;acetate;phosphate is CC(=O)[O-].O=P([O-])([O-])[O-].OC[PH3+].OC[PH3+].OC[PH3+].OC[PH3+].
What is the InChIKey of hydroxymethylphosphanium;acetate;phosphate?
The InChIKey is CDIHNQOOGNMTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4O2.4CH5OP.H3O4P/c1-2(3)4;4*2-1-3;1-5(2,3)4/h1H3,(H,3,4);4*2H,1,3H2;(H3,1,2,3,4).
What are the key properties of hydroxymethylphosphanium;acetate;phosphate?
hydroxymethylphosphanium;acetate;phosphate has a molecular weight of 414.14 g/mol, XLogP of -5.89, 0 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethylphosphanium;acetate;phosphate is sourced from PubChem (CID 163479536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).