acetic acid;phosphono dihydrogen phosphate;phosphoric acid

C2H11O13P3 — CID 88733603

IUPACacetic acid;phosphono dihydrogen phosphate;phosphoric acid
SMILESCC(=O)O.O=P(O)(O)O.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C2H4O2.H4O7P2.H3O4P/c1-2(3)4;1-8(2,3)7-9(4,5)6;1-5(2,3)4/h1H3,(H,3,4);(H2,1,2,3)(H2,4,5,6);(H3,1,2,3,4)
InChIKeyJYTZITXFOINZOG-UHFFFAOYSA-N
MW336.02 g/mol
LogP-1.65
Rot. Bonds2

About acetic acid;phosphono dihydrogen phosphate;phosphoric acid

acetic acid;phosphono dihydrogen phosphate;phosphoric acid (PubChem CID 88733603) has the molecular formula C2H11O13P3 and a molecular weight of 336.02 g/mol. Its IUPAC name is acetic acid;phosphono dihydrogen phosphate;phosphoric acid.

Molecular Properties

Compound Nameacetic acid;phosphono dihydrogen phosphate;phosphoric acid
PubChem CID88733603
Molecular FormulaC2H11O13P3
Molecular Weight336.02 g/mol
Exact Mass335.94
IUPAC Nameacetic acid;phosphono dihydrogen phosphate;phosphoric acid
SMILESCC(=O)O.O=P(O)(O)O.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C2H4O2.H4O7P2.H3O4P/c1-2(3)4;1-8(2,3)7-9(4,5)6;1-5(2,3)4/h1H3,(H,3,4);(H2,1,2,3)(H2,4,5,6);(H3,1,2,3,4)
InChIKeyJYTZITXFOINZOG-UHFFFAOYSA-N
XLogP-1.65
TPSA239.35 Ų
H-Bond Donors8
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.02
LogP ≤ 5-1.65
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1-dihydroxypropan-2-one;phosphono dihydrogen phosphate;phosphoric acid
CID 88683784
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CID 173436835
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CID 175171022
potassium;acetic acid;hydride;phosphoric acid
CID 173226797
acetic acid;azane;phosphoric acid;zinc
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phosphono dihydrogen phosphate;tellane
CID 174550958
phosphono dihydrogen phosphate;silver
CID 131872547
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CID 175801807
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CID 173436604

Frequently Asked Questions

What is the IUPAC name of acetic acid;phosphono dihydrogen phosphate;phosphoric acid?
The IUPAC name of acetic acid;phosphono dihydrogen phosphate;phosphoric acid (CID 88733603) is acetic acid;phosphono dihydrogen phosphate;phosphoric acid.
What is the SMILES notation for acetic acid;phosphono dihydrogen phosphate;phosphoric acid?
The canonical SMILES for acetic acid;phosphono dihydrogen phosphate;phosphoric acid is CC(=O)O.O=P(O)(O)O.O=P(O)(O)OP(=O)(O)O.
What is the InChIKey of acetic acid;phosphono dihydrogen phosphate;phosphoric acid?
The InChIKey is JYTZITXFOINZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4O2.H4O7P2.H3O4P/c1-2(3)4;1-8(2,3)7-9(4,5)6;1-5(2,3)4/h1H3,(H,3,4);(H2,1,2,3)(H2,4,5,6);(H3,1,2,3,4).
What are the key properties of acetic acid;phosphono dihydrogen phosphate;phosphoric acid?
acetic acid;phosphono dihydrogen phosphate;phosphoric acid has a molecular weight of 336.02 g/mol, XLogP of -1.65, 2 rotatable bonds, 8 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;phosphono dihydrogen phosphate;phosphoric acid is sourced from PubChem (CID 88733603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).