1-(4-methylbenzoyl)oxyethenylphosphonic acid

C10H11O5P — CID 141115940

IUPAC1-(4-methylbenzoyl)oxyethenylphosphonic acid
SMILESC=C(OC(=O)c1ccc(C)cc1)P(=O)(O)O
InChIInChI=1S/C10H11O5P/c1-7-3-5-9(6-4-7)10(11)15-8(2)16(12,13)14/h3-6H,2H2,1H3,(H2,12,13,14)
InChIKeyGHLJFPXOQQKFGW-UHFFFAOYSA-N
MW242.17 g/mol
LogP1.80
Rot. Bonds3

About 1-(4-methylbenzoyl)oxyethenylphosphonic acid

1-(4-methylbenzoyl)oxyethenylphosphonic acid (PubChem CID 141115940) has the molecular formula C10H11O5P and a molecular weight of 242.17 g/mol. Its IUPAC name is 1-(4-methylbenzoyl)oxyethenylphosphonic acid.

Molecular Properties

Compound Name1-(4-methylbenzoyl)oxyethenylphosphonic acid
PubChem CID141115940
Molecular FormulaC10H11O5P
Molecular Weight242.17 g/mol
Exact Mass242.03
IUPAC Name1-(4-methylbenzoyl)oxyethenylphosphonic acid
SMILESC=C(OC(=O)c1ccc(C)cc1)P(=O)(O)O
InChIInChI=1S/C10H11O5P/c1-7-3-5-9(6-4-7)10(11)15-8(2)16(12,13)14/h3-6H,2H2,1H3,(H2,12,13,14)
InChIKeyGHLJFPXOQQKFGW-UHFFFAOYSA-N
XLogP1.80
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.17
LogP ≤ 51.80
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

carbonofluoridoyl 4-methylbenzoate
CID 143461298
[(3E,5E)-6-(4-methylbenzoyl)oxyocta-1,3,5,7-tetraen-3-yl] 4-methylbenzoate
CID 155031076
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
iodo 4-methylbenzoate;methanamine
CID 142260547
[(E)-2-benzoyloxy-1,2-bis(4-methylphenyl)ethenyl] benzoate
CID 122517190
[1-(4-methylphenyl)-1-oxobut-2-en-2-yl]phosphonic acid
CID 66797354
[(2E)-5-methylhexa-2,4-dien-2-yl] 4-methylbenzoate
CID 135270665
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
methyl 4-[(4-methylbenzoyl)carbamoyl]benzoate
CID 175211628
bis(4-methylphenoxy)phosphoryl 4-methylbenzenecarboperoxoate
CID 172679442
3-(4-methylbenzoyl)oxybutan-2-yl 4-methylbenzoate
CID 71272137

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylbenzoyl)oxyethenylphosphonic acid?
The IUPAC name of 1-(4-methylbenzoyl)oxyethenylphosphonic acid (CID 141115940) is 1-(4-methylbenzoyl)oxyethenylphosphonic acid.
What is the SMILES notation for 1-(4-methylbenzoyl)oxyethenylphosphonic acid?
The canonical SMILES for 1-(4-methylbenzoyl)oxyethenylphosphonic acid is C=C(OC(=O)c1ccc(C)cc1)P(=O)(O)O.
What is the InChIKey of 1-(4-methylbenzoyl)oxyethenylphosphonic acid?
The InChIKey is GHLJFPXOQQKFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11O5P/c1-7-3-5-9(6-4-7)10(11)15-8(2)16(12,13)14/h3-6H,2H2,1H3,(H2,12,13,14).
What are the key properties of 1-(4-methylbenzoyl)oxyethenylphosphonic acid?
1-(4-methylbenzoyl)oxyethenylphosphonic acid has a molecular weight of 242.17 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylbenzoyl)oxyethenylphosphonic acid is sourced from PubChem (CID 141115940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).