1,3-diphosphorosooxypropan-2-one

C3H4O5P2 — CID 87564477

IUPAC1,3-diphosphorosooxypropan-2-one
SMILESO=POCC(=O)COP=O
InChIInChI=1S/C3H4O5P2/c4-3(1-7-9-5)2-8-10-6/h1-2H2
InChIKeyRCZDZVXPGLKHII-UHFFFAOYSA-N
MW182.01 g/mol
LogP1.00
Rot. Bonds6

About 1,3-diphosphorosooxypropan-2-one

1,3-diphosphorosooxypropan-2-one (PubChem CID 87564477) has the molecular formula C3H4O5P2 and a molecular weight of 182.01 g/mol. Its IUPAC name is 1,3-diphosphorosooxypropan-2-one.

Molecular Properties

Compound Name1,3-diphosphorosooxypropan-2-one
PubChem CID87564477
Molecular FormulaC3H4O5P2
Molecular Weight182.01 g/mol
Exact Mass181.95
IUPAC Name1,3-diphosphorosooxypropan-2-one
SMILESO=POCC(=O)COP=O
InChIInChI=1S/C3H4O5P2/c4-3(1-7-9-5)2-8-10-6/h1-2H2
InChIKeyRCZDZVXPGLKHII-UHFFFAOYSA-N
XLogP1.00
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.01
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-diphosphorosooxypropan-2-one?
The IUPAC name of 1,3-diphosphorosooxypropan-2-one (CID 87564477) is 1,3-diphosphorosooxypropan-2-one.
What is the SMILES notation for 1,3-diphosphorosooxypropan-2-one?
The canonical SMILES for 1,3-diphosphorosooxypropan-2-one is O=POCC(=O)COP=O.
What is the InChIKey of 1,3-diphosphorosooxypropan-2-one?
The InChIKey is RCZDZVXPGLKHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O5P2/c4-3(1-7-9-5)2-8-10-6/h1-2H2.
What are the key properties of 1,3-diphosphorosooxypropan-2-one?
1,3-diphosphorosooxypropan-2-one has a molecular weight of 182.01 g/mol, XLogP of 1.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diphosphorosooxypropan-2-one is sourced from PubChem (CID 87564477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).