1-phosphorosoethenyl dihydrogen phosphate

C2H4O5P2 — CID 18967239

IUPAC1-phosphorosoethenyl dihydrogen phosphate
SMILESC=C(OP(=O)(O)O)P=O
InChIInChI=1S/C2H4O5P2/c1-2(8-3)7-9(4,5)6/h1H2,(H2,4,5,6)
InChIKeyHHJLOTMNLRTRIZ-UHFFFAOYSA-N
MW170.00 g/mol
LogP0.86
Rot. Bonds3

About 1-phosphorosoethenyl dihydrogen phosphate

1-phosphorosoethenyl dihydrogen phosphate (PubChem CID 18967239) has the molecular formula C2H4O5P2 and a molecular weight of 170.00 g/mol. Its IUPAC name is 1-phosphorosoethenyl dihydrogen phosphate.

Molecular Properties

Compound Name1-phosphorosoethenyl dihydrogen phosphate
PubChem CID18967239
Molecular FormulaC2H4O5P2
Molecular Weight170.00 g/mol
Exact Mass169.95
IUPAC Name1-phosphorosoethenyl dihydrogen phosphate
SMILESC=C(OP(=O)(O)O)P=O
InChIInChI=1S/C2H4O5P2/c1-2(8-3)7-9(4,5)6/h1H2,(H2,4,5,6)
InChIKeyHHJLOTMNLRTRIZ-UHFFFAOYSA-N
XLogP0.86
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.00
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3,3,3-trifluoroprop-1-en-2-yl dihydrogen phosphate
CID 101194809
phosphono 5-hydroxy-2-methylidenehex-5-enoate
CID 87074619
disodium;2-phosphonooxyprop-2-enoate
CID 21118426
barium(2+);2-phosphonooxyprop-2-enoic acid;silver
CID 54606075
sodium;hydride;phosphono 2-methylprop-2-enoate
CID 174967425
hexacalcium;diphosphono carbonate;hydride
CID 173199692
O-phosphono ethanethioate
CID 155074786
dilithium;hydride;phosphono hydrogen carbonate
CID 174596841
Carbamic acid, monoanhydride with phosphoric acid, dilithium salt
CID 87130155
dicalcium;hydride;phosphono hydrogen carbonate
CID 173003816
formaldehyde;bis(methyl dihydrogen phosphate)
CID 174780160
ethene;fluoro dihydrogen phosphate
CID 87187087

Frequently Asked Questions

What is the IUPAC name of 1-phosphorosoethenyl dihydrogen phosphate?
The IUPAC name of 1-phosphorosoethenyl dihydrogen phosphate (CID 18967239) is 1-phosphorosoethenyl dihydrogen phosphate.
What is the SMILES notation for 1-phosphorosoethenyl dihydrogen phosphate?
The canonical SMILES for 1-phosphorosoethenyl dihydrogen phosphate is C=C(OP(=O)(O)O)P=O.
What is the InChIKey of 1-phosphorosoethenyl dihydrogen phosphate?
The InChIKey is HHJLOTMNLRTRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4O5P2/c1-2(8-3)7-9(4,5)6/h1H2,(H2,4,5,6).
What are the key properties of 1-phosphorosoethenyl dihydrogen phosphate?
1-phosphorosoethenyl dihydrogen phosphate has a molecular weight of 170.00 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phosphorosoethenyl dihydrogen phosphate is sourced from PubChem (CID 18967239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).