3-(phosphonooxymethyl)benzoic acid

C8H9O6P — CID 67041186

IUPAC3-(phosphonooxymethyl)benzoic acid
SMILESO=C(O)c1cccc(COP(=O)(O)O)c1
InChIInChI=1S/C8H9O6P/c9-8(10)7-3-1-2-6(4-7)5-14-15(11,12)13/h1-4H,5H2,(H,9,10)(H2,11,12,13)
InChIKeyACHSYHUQNUPDBS-UHFFFAOYSA-N
MW232.13 g/mol
LogP0.99
Rot. Bonds4

About 3-(phosphonooxymethyl)benzoic acid

3-(phosphonooxymethyl)benzoic acid (PubChem CID 67041186) has the molecular formula C8H9O6P and a molecular weight of 232.13 g/mol. Its IUPAC name is 3-(phosphonooxymethyl)benzoic acid.

Molecular Properties

Compound Name3-(phosphonooxymethyl)benzoic acid
PubChem CID67041186
Molecular FormulaC8H9O6P
Molecular Weight232.13 g/mol
Exact Mass232.01
IUPAC Name3-(phosphonooxymethyl)benzoic acid
SMILESO=C(O)c1cccc(COP(=O)(O)O)c1
InChIInChI=1S/C8H9O6P/c9-8(10)7-3-1-2-6(4-7)5-14-15(11,12)13/h1-4H,5H2,(H,9,10)(H2,11,12,13)
InChIKeyACHSYHUQNUPDBS-UHFFFAOYSA-N
XLogP0.99
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.13
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-ethylphenyl)methoxymethyl]benzoic acid
CID 130382133
3-[(2,6-dichlorophenoxy)methyl]benzoic acid
CID 19619632
3-(formamidooxymethyl)benzoic acid
CID 89098280
3-[(4-phenylphenoxy)methyl]benzoic acid
CID 18707489
3-[(2-amino-2-methylpropoxy)methyl]benzoic acid
CID 82353223
3-ethylbenzoic acid;propane
CID 177324794
benzyl dihydrogen phosphate;ethoxyethane
CID 67119526
3-[(2-methoxyphenoxy)methyl]benzoic acid
CID 890775
3-[(3-carbamoylphenoxy)methyl]benzoic acid
CID 24710779
3-[(4-ethylphenoxy)methyl]benzoic acid
CID 891200
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793
3-(2,2,2-trifluoroethyl)benzoic acid
CID 14087914

Frequently Asked Questions

What is the IUPAC name of 3-(phosphonooxymethyl)benzoic acid?
The IUPAC name of 3-(phosphonooxymethyl)benzoic acid (CID 67041186) is 3-(phosphonooxymethyl)benzoic acid.
What is the SMILES notation for 3-(phosphonooxymethyl)benzoic acid?
The canonical SMILES for 3-(phosphonooxymethyl)benzoic acid is O=C(O)c1cccc(COP(=O)(O)O)c1.
What is the InChIKey of 3-(phosphonooxymethyl)benzoic acid?
The InChIKey is ACHSYHUQNUPDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9O6P/c9-8(10)7-3-1-2-6(4-7)5-14-15(11,12)13/h1-4H,5H2,(H,9,10)(H2,11,12,13).
What are the key properties of 3-(phosphonooxymethyl)benzoic acid?
3-(phosphonooxymethyl)benzoic acid has a molecular weight of 232.13 g/mol, XLogP of 0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phosphonooxymethyl)benzoic acid is sourced from PubChem (CID 67041186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).