benzyl ethenyl phosphono phosphate

C9H12O7P2 — CID 138678243

IUPACbenzyl ethenyl phosphono phosphate
SMILESC=COP(=O)(OCc1ccccc1)OP(=O)(O)O
InChIInChI=1S/C9H12O7P2/c1-2-14-18(13,16-17(10,11)12)15-8-9-6-4-3-5-7-9/h2-7H,1,8H2,(H2,10,11,12)
InChIKeyIUNDYTOHLOKHKN-UHFFFAOYSA-N
MW294.14 g/mol
LogP2.58
Rot. Bonds7

About benzyl ethenyl phosphono phosphate

benzyl ethenyl phosphono phosphate (PubChem CID 138678243) has the molecular formula C9H12O7P2 and a molecular weight of 294.14 g/mol. Its IUPAC name is benzyl ethenyl phosphono phosphate.

Molecular Properties

Compound Namebenzyl ethenyl phosphono phosphate
PubChem CID138678243
Molecular FormulaC9H12O7P2
Molecular Weight294.14 g/mol
Exact Mass294.01
IUPAC Namebenzyl ethenyl phosphono phosphate
SMILESC=COP(=O)(OCc1ccccc1)OP(=O)(O)O
InChIInChI=1S/C9H12O7P2/c1-2-14-18(13,16-17(10,11)12)15-8-9-6-4-3-5-7-9/h2-7H,1,8H2,(H2,10,11,12)
InChIKeyIUNDYTOHLOKHKN-UHFFFAOYSA-N
XLogP2.58
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.14
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

benzyl bis(ethenyl) phosphate
CID 141056267
benzyl phenyl phosphono phosphate
CID 150753839
[ethoxy(phenylmethoxy)phosphoryl] prop-2-enoate
CID 174418871
dibenzyl hydrogen phosphate;silver
CID 85301331
phenyl phosphono prop-2-enyl phosphate
CID 88721079
[hydroxy(phenylmethoxy)phosphoryl]phosphonic acid
CID 87473581
1-[methyl(phenylmethoxy)phosphoryl]ethanone
CID 118298808
2-phenylethylbenzene;phosphono dihydrogen phosphate
CID 174463104
dibenzyl [(1R,2S,3R,4S,5S,6R)-2-bis(phenylmethoxy)phosphoryloxy-4,5-dihydroxy-3,6-bis(phenylmethoxy)cyclohexyl] phosphate
CID 10629497
benzyl dihydrogen phosphate;ethoxyethane
CID 67119526
3-aminopropyl dibenzyl phosphate;3-aminopropyl dihydrogen phosphate
CID 159834846
1-bis(phenylmethoxy)phosphorylethanone
CID 12524609

Frequently Asked Questions

What is the IUPAC name of benzyl ethenyl phosphono phosphate?
The IUPAC name of benzyl ethenyl phosphono phosphate (CID 138678243) is benzyl ethenyl phosphono phosphate.
What is the SMILES notation for benzyl ethenyl phosphono phosphate?
The canonical SMILES for benzyl ethenyl phosphono phosphate is C=COP(=O)(OCc1ccccc1)OP(=O)(O)O.
What is the InChIKey of benzyl ethenyl phosphono phosphate?
The InChIKey is IUNDYTOHLOKHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O7P2/c1-2-14-18(13,16-17(10,11)12)15-8-9-6-4-3-5-7-9/h2-7H,1,8H2,(H2,10,11,12).
What are the key properties of benzyl ethenyl phosphono phosphate?
benzyl ethenyl phosphono phosphate has a molecular weight of 294.14 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl ethenyl phosphono phosphate is sourced from PubChem (CID 138678243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).