(3-acetylphenyl) dihydrogen phosphate

C8H9O5P — CID 57284655

IUPAC(3-acetylphenyl) dihydrogen phosphate
SMILESCC(=O)c1cccc(OP(=O)(O)O)c1
InChIInChI=1S/C8H9O5P/c1-6(9)7-3-2-4-8(5-7)13-14(10,11)12/h2-5H,1H3,(H2,10,11,12)
InChIKeyLLRJYBVZFBGWHU-UHFFFAOYSA-N
MW216.13 g/mol
LogP1.36
Rot. Bonds3

About (3-acetylphenyl) dihydrogen phosphate

(3-acetylphenyl) dihydrogen phosphate (PubChem CID 57284655) has the molecular formula C8H9O5P and a molecular weight of 216.13 g/mol. Its IUPAC name is (3-acetylphenyl) dihydrogen phosphate.

Molecular Properties

Compound Name(3-acetylphenyl) dihydrogen phosphate
PubChem CID57284655
Molecular FormulaC8H9O5P
Molecular Weight216.13 g/mol
Exact Mass216.02
IUPAC Name(3-acetylphenyl) dihydrogen phosphate
SMILESCC(=O)c1cccc(OP(=O)(O)O)c1
InChIInChI=1S/C8H9O5P/c1-6(9)7-3-2-4-8(5-7)13-14(10,11)12/h2-5H,1H3,(H2,10,11,12)
InChIKeyLLRJYBVZFBGWHU-UHFFFAOYSA-N
XLogP1.36
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.13
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-hydroperoxyphenyl)ethanone
CID 21289599
(3-acetylphenyl) carbonochloridate
CID 13097700
1-(3-trimethylsilyloxyphenyl)ethanone
CID 606413
(3-acetylphenyl) (2S)-2-aminopropanoate
CID 121364925
1-[3-(chloromethoxy)phenyl]ethanone
CID 79531382
1-[3-(4-methoxybutoxy)phenyl]ethanone
CID 57239152
[3-[(1E,4E)-3-oxo-5-(3-phosphonooxyphenyl)penta-1,4-dienyl]phenyl] dihydrogen phosphate
CID 56838042
(3-phosphonooxyphenyl) propanoate
CID 174701500
1-[3-(3-chloropropoxy)phenyl]ethanone
CID 14348752
methyl 3-dimethylphosphoryloxybenzoate
CID 154112354
[3-(4-methylphenoxy)phenyl] dihydrogen phosphate
CID 19105360
methyl 2-(3-acetylphenoxy)propanoate
CID 60643105

Frequently Asked Questions

What is the IUPAC name of (3-acetylphenyl) dihydrogen phosphate?
The IUPAC name of (3-acetylphenyl) dihydrogen phosphate (CID 57284655) is (3-acetylphenyl) dihydrogen phosphate.
What is the SMILES notation for (3-acetylphenyl) dihydrogen phosphate?
The canonical SMILES for (3-acetylphenyl) dihydrogen phosphate is CC(=O)c1cccc(OP(=O)(O)O)c1.
What is the InChIKey of (3-acetylphenyl) dihydrogen phosphate?
The InChIKey is LLRJYBVZFBGWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9O5P/c1-6(9)7-3-2-4-8(5-7)13-14(10,11)12/h2-5H,1H3,(H2,10,11,12).
What are the key properties of (3-acetylphenyl) dihydrogen phosphate?
(3-acetylphenyl) dihydrogen phosphate has a molecular weight of 216.13 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetylphenyl) dihydrogen phosphate is sourced from PubChem (CID 57284655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).