[2-(oxiran-2-ylmethyl)phenyl]phosphonic acid

C9H11O4P — CID 174396198

IUPAC[2-(oxiran-2-ylmethyl)phenyl]phosphonic acid
SMILESO=P(O)(O)c1ccccc1CC1CO1
InChIInChI=1S/C9H11O4P/c10-14(11,12)9-4-2-1-3-7(9)5-8-6-13-8/h1-4,8H,5-6H2,(H2,10,11,12)
InChIKeyCNXBWMMMZMSVDA-UHFFFAOYSA-N
MW214.16 g/mol
LogP0.43
Rot. Bonds3

About [2-(oxiran-2-ylmethyl)phenyl]phosphonic acid

[2-(oxiran-2-ylmethyl)phenyl]phosphonic acid (PubChem CID 174396198) has the molecular formula C9H11O4P and a molecular weight of 214.16 g/mol. Its IUPAC name is [2-(oxiran-2-ylmethyl)phenyl]phosphonic acid.

Molecular Properties

Compound Name[2-(oxiran-2-ylmethyl)phenyl]phosphonic acid
PubChem CID174396198
Molecular FormulaC9H11O4P
Molecular Weight214.16 g/mol
Exact Mass214.04
IUPAC Name[2-(oxiran-2-ylmethyl)phenyl]phosphonic acid
SMILESO=P(O)(O)c1ccccc1CC1CO1
InChIInChI=1S/C9H11O4P/c10-14(11,12)9-4-2-1-3-7(9)5-8-6-13-8/h1-4,8H,5-6H2,(H2,10,11,12)
InChIKeyCNXBWMMMZMSVDA-UHFFFAOYSA-N
XLogP0.43
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.16
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methane;2-[[2-(oxiran-2-ylmethyl)phenyl]methyl]oxirane
CID 174690186
[2-(oxiran-2-ylmethyl)phenyl] acetate
CID 14713764
2,3-bis(oxiran-2-ylmethyl)phenol
CID 19029836
2-[[(2R)-oxiran-2-yl]methyl]benzonitrile
CID 15016400
2-[[2-(dibromomethyl)phenyl]methyl]oxirane
CID 71442206
oxiran-2-ylmethyl phenyl hydrogen phosphate
CID 87668878
N-[2-ethyl-6-(oxiran-2-ylmethyl)phenyl]benzamide
CID 174870889
(2-heptadecylphenyl)phosphonic acid
CID 23434842
2-[[2-(ethoxymethyl)phenyl]methyl]oxirane
CID 151772121
azane;2-[[2-[[2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]-6-(oxiran-2-ylmethyl)phenyl]methyl]oxirane
CID 87240097
bis[2-(oxiran-2-ylmethyl)phenyl] 2,2,3,3,4,4-hexafluoropentanedioate
CID 89177615
(2-methylphenyl)phosphonic acid;dihydrochloride
CID 70471914

Frequently Asked Questions

What is the IUPAC name of [2-(oxiran-2-ylmethyl)phenyl]phosphonic acid?
The IUPAC name of [2-(oxiran-2-ylmethyl)phenyl]phosphonic acid (CID 174396198) is [2-(oxiran-2-ylmethyl)phenyl]phosphonic acid.
What is the SMILES notation for [2-(oxiran-2-ylmethyl)phenyl]phosphonic acid?
The canonical SMILES for [2-(oxiran-2-ylmethyl)phenyl]phosphonic acid is O=P(O)(O)c1ccccc1CC1CO1.
What is the InChIKey of [2-(oxiran-2-ylmethyl)phenyl]phosphonic acid?
The InChIKey is CNXBWMMMZMSVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11O4P/c10-14(11,12)9-4-2-1-3-7(9)5-8-6-13-8/h1-4,8H,5-6H2,(H2,10,11,12).
What are the key properties of [2-(oxiran-2-ylmethyl)phenyl]phosphonic acid?
[2-(oxiran-2-ylmethyl)phenyl]phosphonic acid has a molecular weight of 214.16 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(oxiran-2-ylmethyl)phenyl]phosphonic acid is sourced from PubChem (CID 174396198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).