diethyl hydrogen phosphate;phosphoric acid

C4H14O8P2 — CID 87753541

IUPACdiethyl hydrogen phosphate;phosphoric acid
SMILESCCOP(=O)(O)OCC.O=P(O)(O)O
InChIInChI=1S/C4H11O4P.H3O4P/c1-3-7-9(5,6)8-4-2;1-5(2,3)4/h3-4H2,1-2H3,(H,5,6);(H3,1,2,3,4)
InChIKeyGHSQHVZWMKEZAH-UHFFFAOYSA-N
MW252.10 g/mol
LogP0.23
Rot. Bonds4

About diethyl hydrogen phosphate;phosphoric acid

diethyl hydrogen phosphate;phosphoric acid (PubChem CID 87753541) has the molecular formula C4H14O8P2 and a molecular weight of 252.10 g/mol. Its IUPAC name is diethyl hydrogen phosphate;phosphoric acid.

Molecular Properties

Compound Namediethyl hydrogen phosphate;phosphoric acid
PubChem CID87753541
Molecular FormulaC4H14O8P2
Molecular Weight252.10 g/mol
Exact Mass252.02
IUPAC Namediethyl hydrogen phosphate;phosphoric acid
SMILESCCOP(=O)(O)OCC.O=P(O)(O)O
InChIInChI=1S/C4H11O4P.H3O4P/c1-3-7-9(5,6)8-4-2;1-5(2,3)4/h3-4H2,1-2H3,(H,5,6);(H3,1,2,3,4)
InChIKeyGHSQHVZWMKEZAH-UHFFFAOYSA-N
XLogP0.23
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.10
LogP ≤ 50.23
H-Bond Donors ≤ 54
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 diethyl hydrogen phosphate;phosphoric acid?
The IUPAC name of diethyl hydrogen phosphate;phosphoric acid (CID 87753541) is diethyl hydrogen phosphate;phosphoric acid.
What is the SMILES notation for diethyl hydrogen phosphate;phosphoric acid?
The canonical SMILES for diethyl hydrogen phosphate;phosphoric acid is CCOP(=O)(O)OCC.O=P(O)(O)O.
What is the InChIKey of diethyl hydrogen phosphate;phosphoric acid?
The InChIKey is GHSQHVZWMKEZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11O4P.H3O4P/c1-3-7-9(5,6)8-4-2;1-5(2,3)4/h3-4H2,1-2H3,(H,5,6);(H3,1,2,3,4).
What are the key properties of diethyl hydrogen phosphate;phosphoric acid?
diethyl hydrogen phosphate;phosphoric acid has a molecular weight of 252.10 g/mol, XLogP of 0.23, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl hydrogen phosphate;phosphoric acid is sourced from PubChem (CID 87753541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).