phosphono 2-methylbenzoate

C8H9O5P — CID 66728080

IUPACphosphono 2-methylbenzoate
SMILESCc1ccccc1C(=O)OP(=O)(O)O
InChIInChI=1S/C8H9O5P/c1-6-4-2-3-5-7(6)8(9)13-14(10,11)12/h2-5H,1H3,(H2,10,11,12)
InChIKeyWTUAAGXYOBLKRB-UHFFFAOYSA-N
MW216.13 g/mol
LogP1.24
Rot. Bonds2

About phosphono 2-methylbenzoate

phosphono 2-methylbenzoate (PubChem CID 66728080) has the molecular formula C8H9O5P and a molecular weight of 216.13 g/mol. Its IUPAC name is phosphono 2-methylbenzoate.

Molecular Properties

Compound Namephosphono 2-methylbenzoate
PubChem CID66728080
Molecular FormulaC8H9O5P
Molecular Weight216.13 g/mol
Exact Mass216.02
IUPAC Namephosphono 2-methylbenzoate
SMILESCc1ccccc1C(=O)OP(=O)(O)O
InChIInChI=1S/C8H9O5P/c1-6-4-2-3-5-7(6)8(9)13-14(10,11)12/h2-5H,1H3,(H2,10,11,12)
InChIKeyWTUAAGXYOBLKRB-UHFFFAOYSA-N
XLogP1.24
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.13
LogP ≤ 51.24
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

(2,3-dimethylbenzoyl)oxy-(2-methylbenzoyl)phosphinic acid
CID 87155428
bis[(2-methylbenzoyl)peroxy]phosphoryl 2-methylbenzenecarboperoxoate
CID 87127144
bromo 2-methylbenzoate
CID 67185739
ethane;methane;methyl 2-methylbenzoate
CID 168902289
bis(2-methylbenzoyl)phosphoryl-(2-methylphenyl)methanone
CID 18353869
nitroso 2-methylbenzoate
CID 175187431
trimethylsilyl 2-methylbenzoate
CID 577266
disodium;(2-methylphenyl)-phosphonatomethanone
CID 66884074
azane;phosphono benzoate
CID 174881549
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
[10-(2-methylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undecanyl] 2-methylbenzoate
CID 166987407
1-(2-methylphenyl)ethenylphosphonic acid
CID 3021132

Frequently Asked Questions

What is the IUPAC name of phosphono 2-methylbenzoate?
The IUPAC name of phosphono 2-methylbenzoate (CID 66728080) is phosphono 2-methylbenzoate.
What is the SMILES notation for phosphono 2-methylbenzoate?
The canonical SMILES for phosphono 2-methylbenzoate is Cc1ccccc1C(=O)OP(=O)(O)O.
What is the InChIKey of phosphono 2-methylbenzoate?
The InChIKey is WTUAAGXYOBLKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9O5P/c1-6-4-2-3-5-7(6)8(9)13-14(10,11)12/h2-5H,1H3,(H2,10,11,12).
What are the key properties of phosphono 2-methylbenzoate?
phosphono 2-methylbenzoate has a molecular weight of 216.13 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono 2-methylbenzoate is sourced from PubChem (CID 66728080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).