oxirane;phosphoric acid;trihydrate

C2H16O12P2 — CID 174829312

IUPACoxirane;phosphoric acid;trihydrate
SMILESC1CO1.O.O.O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C2H4O.2H3O4P.3H2O/c1-2-3-1;2*1-5(2,3)4;;;/h1-2H2;2*(H3,1,2,3,4);3*1H2
InChIKeyOEVTWZUNGAVJRC-UHFFFAOYSA-N
MW294.09 g/mol
LogP-4.31
Rot. Bonds

About oxirane;phosphoric acid;trihydrate

oxirane;phosphoric acid;trihydrate (PubChem CID 174829312) has the molecular formula C2H16O12P2 and a molecular weight of 294.09 g/mol. Its IUPAC name is oxirane;phosphoric acid;trihydrate.

Molecular Properties

Compound Nameoxirane;phosphoric acid;trihydrate
PubChem CID174829312
Molecular FormulaC2H16O12P2
Molecular Weight294.09 g/mol
Exact Mass294.01
IUPAC Nameoxirane;phosphoric acid;trihydrate
SMILESC1CO1.O.O.O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C2H4O.2H3O4P.3H2O/c1-2-3-1;2*1-5(2,3)4;;;/h1-2H2;2*(H3,1,2,3,4);3*1H2
InChIKeyOEVTWZUNGAVJRC-UHFFFAOYSA-N
XLogP-4.31
TPSA262.55 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.09
LogP ≤ 5-4.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

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;trihydrate?
The IUPAC name of oxirane;phosphoric acid;trihydrate (CID 174829312) is oxirane;phosphoric acid;trihydrate.
What is the SMILES notation for oxirane;phosphoric acid;trihydrate?
The canonical SMILES for oxirane;phosphoric acid;trihydrate is C1CO1.O.O.O.O=P(O)(O)O.O=P(O)(O)O.
What is the InChIKey of oxirane;phosphoric acid;trihydrate?
The InChIKey is OEVTWZUNGAVJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4O.2H3O4P.3H2O/c1-2-3-1;2*1-5(2,3)4;;;/h1-2H2;2*(H3,1,2,3,4);3*1H2.
What are the key properties of oxirane;phosphoric acid;trihydrate?
oxirane;phosphoric acid;trihydrate has a molecular weight of 294.09 g/mol, XLogP of -4.31, 0 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxirane;phosphoric acid;trihydrate is sourced from PubChem (CID 174829312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).