methyl 4-methyl-3-(trifluoromethylsulfonyloxy)benzoate

C10H9F3O5S — CID 19034158

IUPACmethyl 4-methyl-3-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(C)c(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C10H9F3O5S/c1-6-3-4-7(9(14)17-2)5-8(6)18-19(15,16)10(11,12)13/h3-5H,1-2H3
InChIKeyPAMWJVMBRUSSEM-UHFFFAOYSA-N
MW298.24 g/mol
LogP2.01
Rot. Bonds3

About methyl 4-methyl-3-(trifluoromethylsulfonyloxy)benzoate

methyl 4-methyl-3-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 19034158) has the molecular formula C10H9F3O5S and a molecular weight of 298.24 g/mol. Its IUPAC name is methyl 4-methyl-3-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-(trifluoromethylsulfonyloxy)benzoate
PubChem CID19034158
Molecular FormulaC10H9F3O5S
Molecular Weight298.24 g/mol
Exact Mass298.01
IUPAC Namemethyl 4-methyl-3-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(C)c(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C10H9F3O5S/c1-6-3-4-7(9(14)17-2)5-8(6)18-19(15,16)10(11,12)13/h3-5H,1-2H3
InChIKeyPAMWJVMBRUSSEM-UHFFFAOYSA-N
XLogP2.01
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.24
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

methyl 3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)benzoate
CID 22574964
methyl 2-(trifluoromethylsulfonyloxy)pyridine-4-carboxylate
CID 176901166
methyl 4-methyl-3-phenoxybenzoate
CID 15210812
methyl 4-methyl-3-propan-2-yloxybenzoate
CID 23157412
methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate
CID 87398209
methyl 4-acetyloxy-8-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 10572576
methyl 3-(2-methoxy-2-oxoethyl)-4-methylbenzoate
CID 59212520
trifluoro-(5-methoxycarbonyl-2-methylphenyl)boranuide
CID 75176026
methyl 7-methyl-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 121442605
methyl 2-hydroxy-4-methylbenzoate;methyl 4-methyl-2-(trifluoromethylsulfonyloxy)benzoate
CID 162008092
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
methyl 3-(trifluoromethylsulfonyloxy)thiophene-2-carboxylate
CID 11737832

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of methyl 4-methyl-3-(trifluoromethylsulfonyloxy)benzoate (CID 19034158) is methyl 4-methyl-3-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for methyl 4-methyl-3-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for methyl 4-methyl-3-(trifluoromethylsulfonyloxy)benzoate is COC(=O)c1ccc(C)c(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of methyl 4-methyl-3-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is PAMWJVMBRUSSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O5S/c1-6-3-4-7(9(14)17-2)5-8(6)18-19(15,16)10(11,12)13/h3-5H,1-2H3.
What are the key properties of methyl 4-methyl-3-(trifluoromethylsulfonyloxy)benzoate?
methyl 4-methyl-3-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 298.24 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 19034158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).