oxirane;phosphoric acid

C2H13O13P3 — CID 175253270

IUPACoxirane;phosphoric acid
SMILESC1CO1.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C2H4O.3H3O4P/c1-2-3-1;3*1-5(2,3)4/h1-2H2;3*(H3,1,2,3,4)
InChIKeyWKGSJOYDLOSYQM-UHFFFAOYSA-N
MW338.04 g/mol
LogP-2.77
Rot. Bonds

About oxirane;phosphoric acid

oxirane;phosphoric acid (PubChem CID 175253270) has the molecular formula C2H13O13P3 and a molecular weight of 338.04 g/mol. Its IUPAC name is oxirane;phosphoric acid.

Molecular Properties

Compound Nameoxirane;phosphoric acid
PubChem CID175253270
Molecular FormulaC2H13O13P3
Molecular Weight338.04 g/mol
Exact Mass337.96
IUPAC Nameoxirane;phosphoric acid
SMILESC1CO1.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C2H4O.3H3O4P/c1-2-3-1;3*1-5(2,3)4/h1-2H2;3*(H3,1,2,3,4)
InChIKeyWKGSJOYDLOSYQM-UHFFFAOYSA-N
XLogP-2.77
TPSA245.81 Ų
H-Bond Donors9
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.04
LogP ≤ 5-2.77
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxirane;phosphoric acid?
The IUPAC name of oxirane;phosphoric acid (CID 175253270) is oxirane;phosphoric acid.
What is the SMILES notation for oxirane;phosphoric acid?
The canonical SMILES for oxirane;phosphoric acid is C1CO1.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.
What is the InChIKey of oxirane;phosphoric acid?
The InChIKey is WKGSJOYDLOSYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4O.3H3O4P/c1-2-3-1;3*1-5(2,3)4/h1-2H2;3*(H3,1,2,3,4).
What are the key properties of oxirane;phosphoric acid?
oxirane;phosphoric acid has a molecular weight of 338.04 g/mol, XLogP of -2.77, 0 rotatable bonds, 9 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxirane;phosphoric acid is sourced from PubChem (CID 175253270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).