methyl 3-methyl-5-phenyl-2-(trifluoromethylsulfonyloxy)benzoate

C16H13F3O5S — CID 175511150

IUPACmethyl 3-methyl-5-phenyl-2-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1cc(-c2ccccc2)cc(C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H13F3O5S/c1-10-8-12(11-6-4-3-5-7-11)9-13(15(20)23-2)14(10)24-25(21,22)16(17,18)19/h3-9H,1-2H3
InChIKeyLSMQCBSILBUWAF-UHFFFAOYSA-N
MW374.34 g/mol
LogP3.68
Rot. Bonds4

About methyl 3-methyl-5-phenyl-2-(trifluoromethylsulfonyloxy)benzoate

methyl 3-methyl-5-phenyl-2-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 175511150) has the molecular formula C16H13F3O5S and a molecular weight of 374.34 g/mol. Its IUPAC name is methyl 3-methyl-5-phenyl-2-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-5-phenyl-2-(trifluoromethylsulfonyloxy)benzoate
PubChem CID175511150
Molecular FormulaC16H13F3O5S
Molecular Weight374.34 g/mol
Exact Mass374.04
IUPAC Namemethyl 3-methyl-5-phenyl-2-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1cc(-c2ccccc2)cc(C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H13F3O5S/c1-10-8-12(11-6-4-3-5-7-11)9-13(15(20)23-2)14(10)24-25(21,22)16(17,18)19/h3-9H,1-2H3
InChIKeyLSMQCBSILBUWAF-UHFFFAOYSA-N
XLogP3.68
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 53.68
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 2,6-dimethyl-4-phenylbenzoate
CID 10376998
methyl 2-methoxy-3,5-diphenylbenzoate
CID 142693331
(3-methyl-5-phenylphenyl) trifluoromethanesulfonate
CID 18474574
dimethyl 2-chloro-3-(trifluoromethylsulfonyloxy)benzene-1,4-dicarboxylate
CID 126601709
bis(carbon dioxide);dimethyl 4-(3,4-dimethylphenyl)benzene-1,2-dicarboxylate;dimethyl 4-phenylbenzene-1,2-dicarboxylate
CID 169430001
methyl 2-phenyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 87553896
dimethyl 4,6-dimethoxy-2-(trifluoromethylsulfonyloxy)benzene-1,3-dicarboxylate
CID 11974867
methyl 4-phenyl-7-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 19027169
methyl 4-methyl-3-(trifluoromethylsulfonyloxy)benzoate
CID 19034158
methyl 3,4-dimethyl-5-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-(trifluoromethylsulfonyloxy)benzoate
CID 118468122
methyl 2-methylbenzoate;1,1,1-trifluoroethane
CID 156877365
methyl 2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate
CID 86700721

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-5-phenyl-2-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of methyl 3-methyl-5-phenyl-2-(trifluoromethylsulfonyloxy)benzoate (CID 175511150) is methyl 3-methyl-5-phenyl-2-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for methyl 3-methyl-5-phenyl-2-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for methyl 3-methyl-5-phenyl-2-(trifluoromethylsulfonyloxy)benzoate is COC(=O)c1cc(-c2ccccc2)cc(C)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 3-methyl-5-phenyl-2-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is LSMQCBSILBUWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O5S/c1-10-8-12(11-6-4-3-5-7-11)9-13(15(20)23-2)14(10)24-25(21,22)16(17,18)19/h3-9H,1-2H3.
What are the key properties of methyl 3-methyl-5-phenyl-2-(trifluoromethylsulfonyloxy)benzoate?
methyl 3-methyl-5-phenyl-2-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 374.34 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-5-phenyl-2-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 175511150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).