methyl 3-dimethylphosphoryloxybenzoate

C10H13O4P — CID 154112354

IUPACmethyl 3-dimethylphosphoryloxybenzoate
SMILESCOC(=O)c1cccc(OP(C)(C)=O)c1
InChIInChI=1S/C10H13O4P/c1-13-10(11)8-5-4-6-9(7-8)14-15(2,3)12/h4-7H,1-3H3
InChIKeyKNEHMRJLZWNRIB-UHFFFAOYSA-N
MW228.18 g/mol
LogP2.39
Rot. Bonds3

About methyl 3-dimethylphosphoryloxybenzoate

methyl 3-dimethylphosphoryloxybenzoate (PubChem CID 154112354) has the molecular formula C10H13O4P and a molecular weight of 228.18 g/mol. Its IUPAC name is methyl 3-dimethylphosphoryloxybenzoate.

Molecular Properties

Compound Namemethyl 3-dimethylphosphoryloxybenzoate
PubChem CID154112354
Molecular FormulaC10H13O4P
Molecular Weight228.18 g/mol
Exact Mass228.06
IUPAC Namemethyl 3-dimethylphosphoryloxybenzoate
SMILESCOC(=O)c1cccc(OP(C)(C)=O)c1
InChIInChI=1S/C10H13O4P/c1-13-10(11)8-5-4-6-9(7-8)14-15(2,3)12/h4-7H,1-3H3
InChIKeyKNEHMRJLZWNRIB-UHFFFAOYSA-N
XLogP2.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.18
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 59716384
methyl 3-acetyloxybenzoate
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methyl 3-dimethylphosphorylbenzoate
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CID 521184
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Frequently Asked Questions

What is the IUPAC name of methyl 3-dimethylphosphoryloxybenzoate?
The IUPAC name of methyl 3-dimethylphosphoryloxybenzoate (CID 154112354) is methyl 3-dimethylphosphoryloxybenzoate.
What is the SMILES notation for methyl 3-dimethylphosphoryloxybenzoate?
The canonical SMILES for methyl 3-dimethylphosphoryloxybenzoate is COC(=O)c1cccc(OP(C)(C)=O)c1.
What is the InChIKey of methyl 3-dimethylphosphoryloxybenzoate?
The InChIKey is KNEHMRJLZWNRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13O4P/c1-13-10(11)8-5-4-6-9(7-8)14-15(2,3)12/h4-7H,1-3H3.
What are the key properties of methyl 3-dimethylphosphoryloxybenzoate?
methyl 3-dimethylphosphoryloxybenzoate has a molecular weight of 228.18 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-dimethylphosphoryloxybenzoate is sourced from PubChem (CID 154112354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).