benzyl 2-methoxy-6-(trifluoromethylsulfonyloxy)benzoate

C16H13F3O6S — CID 22626111

IUPACbenzyl 2-methoxy-6-(trifluoromethylsulfonyloxy)benzoate
SMILESCOc1cccc(OS(=O)(=O)C(F)(F)F)c1C(=O)OCc1ccccc1
InChIInChI=1S/C16H13F3O6S/c1-23-12-8-5-9-13(25-26(21,22)16(17,18)19)14(12)15(20)24-10-11-6-3-2-4-7-11/h2-9H,10H2,1H3
InChIKeyYQVYDWQJGPIBMB-UHFFFAOYSA-N
MW390.34 g/mol
LogP3.28
Rot. Bonds6

About benzyl 2-methoxy-6-(trifluoromethylsulfonyloxy)benzoate

benzyl 2-methoxy-6-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 22626111) has the molecular formula C16H13F3O6S and a molecular weight of 390.34 g/mol. Its IUPAC name is benzyl 2-methoxy-6-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Namebenzyl 2-methoxy-6-(trifluoromethylsulfonyloxy)benzoate
PubChem CID22626111
Molecular FormulaC16H13F3O6S
Molecular Weight390.34 g/mol
Exact Mass390.04
IUPAC Namebenzyl 2-methoxy-6-(trifluoromethylsulfonyloxy)benzoate
SMILESCOc1cccc(OS(=O)(=O)C(F)(F)F)c1C(=O)OCc1ccccc1
InChIInChI=1S/C16H13F3O6S/c1-23-12-8-5-9-13(25-26(21,22)16(17,18)19)14(12)15(20)24-10-11-6-3-2-4-7-11/h2-9H,10H2,1H3
InChIKeyYQVYDWQJGPIBMB-UHFFFAOYSA-N
XLogP3.28
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.34
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

benzyl 8-(trifluoromethylsulfonyloxy)quinoline-2-carboxylate
CID 87337477
benzyl 2-hydroxy-3-methoxybenzoate
CID 18075523
methyl 2-phenyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 87553896
(3-methoxy-2-phenylphenyl) trifluoromethanesulfonate
CID 145126504
(3-fluoro-4-methoxyphenyl)methyl 2,6-dimethoxybenzoate
CID 2629779
methyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate
CID 10739136
(2,3-dicarbamoylphenyl) trifluoromethanesulfonate
CID 154454631
(4-phenylphenyl)methyl 2-methoxybenzoate
CID 18290046
[4-(phenylmethoxymethyl)phenyl] trifluoromethanesulfonate
CID 122380140
(4-phenylmethoxyphenyl) 2,6-dimethoxybenzoate
CID 16644851
ethyl 2-methoxy-6-(trifluoromethoxy)benzoate
CID 170997101
benzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-(trifluoromethoxy)benzoate
CID 165124975

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methoxy-6-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of benzyl 2-methoxy-6-(trifluoromethylsulfonyloxy)benzoate (CID 22626111) is benzyl 2-methoxy-6-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for benzyl 2-methoxy-6-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for benzyl 2-methoxy-6-(trifluoromethylsulfonyloxy)benzoate is COc1cccc(OS(=O)(=O)C(F)(F)F)c1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-methoxy-6-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is YQVYDWQJGPIBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O6S/c1-23-12-8-5-9-13(25-26(21,22)16(17,18)19)14(12)15(20)24-10-11-6-3-2-4-7-11/h2-9H,10H2,1H3.
What are the key properties of benzyl 2-methoxy-6-(trifluoromethylsulfonyloxy)benzoate?
benzyl 2-methoxy-6-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 390.34 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methoxy-6-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 22626111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).