1-phenyl-2-phosphorosoethane-1,2-dione;hydrate

C8H7O4P — CID 174267019

IUPAC1-phenyl-2-phosphorosoethane-1,2-dione;hydrate
SMILESO.O=PC(=O)C(=O)c1ccccc1
InChIInChI=1S/C8H5O3P.H2O/c9-7(8(10)12-11)6-4-2-1-3-5-6;/h1-5H;1H2
InChIKeyMOJJMAHALSDXTJ-UHFFFAOYSA-N
MW198.11 g/mol
LogP0.86
Rot. Bonds3

About 1-phenyl-2-phosphorosoethane-1,2-dione;hydrate

1-phenyl-2-phosphorosoethane-1,2-dione;hydrate (PubChem CID 174267019) has the molecular formula C8H7O4P and a molecular weight of 198.11 g/mol. Its IUPAC name is 1-phenyl-2-phosphorosoethane-1,2-dione;hydrate.

Molecular Properties

Compound Name1-phenyl-2-phosphorosoethane-1,2-dione;hydrate
PubChem CID174267019
Molecular FormulaC8H7O4P
Molecular Weight198.11 g/mol
Exact Mass198.01
IUPAC Name1-phenyl-2-phosphorosoethane-1,2-dione;hydrate
SMILESO.O=PC(=O)C(=O)c1ccccc1
InChIInChI=1S/C8H5O3P.H2O/c9-7(8(10)12-11)6-4-2-1-3-5-6;/h1-5H;1H2
InChIKeyMOJJMAHALSDXTJ-UHFFFAOYSA-N
XLogP0.86
TPSA82.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.11
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
1,2-diphenylethane-1,2-dione;iron
CID 70488368
bis(1,2-diphenylethane-1,2-dione);silylidenezirconium
CID 158973097
2-oxo-2-phenylacetic acid;yttrium
CID 20801354
benzoic acid;trihydrate
CID 157398339
1,2-diphenylethane-1,2-dione;methane;1,1,2,2-tetrachloroethene
CID 88738435
benzoic acid;copper;dihydrate
CID 91886363
diphenylmethanone;hydron;fluoride
CID 21465824

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-phosphorosoethane-1,2-dione;hydrate?
The IUPAC name of 1-phenyl-2-phosphorosoethane-1,2-dione;hydrate (CID 174267019) is 1-phenyl-2-phosphorosoethane-1,2-dione;hydrate.
What is the SMILES notation for 1-phenyl-2-phosphorosoethane-1,2-dione;hydrate?
The canonical SMILES for 1-phenyl-2-phosphorosoethane-1,2-dione;hydrate is O.O=PC(=O)C(=O)c1ccccc1.
What is the InChIKey of 1-phenyl-2-phosphorosoethane-1,2-dione;hydrate?
The InChIKey is MOJJMAHALSDXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5O3P.H2O/c9-7(8(10)12-11)6-4-2-1-3-5-6;/h1-5H;1H2.
What are the key properties of 1-phenyl-2-phosphorosoethane-1,2-dione;hydrate?
1-phenyl-2-phosphorosoethane-1,2-dione;hydrate has a molecular weight of 198.11 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-phosphorosoethane-1,2-dione;hydrate is sourced from PubChem (CID 174267019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).