methyl 2-[4-[2-(trifluoromethoxy)phenyl]sulfonyloxyphenyl]acetate

C16H13F3O6S — CID 31068739

IUPACmethyl 2-[4-[2-(trifluoromethoxy)phenyl]sulfonyloxyphenyl]acetate
SMILESCOC(=O)Cc1ccc(OS(=O)(=O)c2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C16H13F3O6S/c1-23-15(20)10-11-6-8-12(9-7-11)25-26(21,22)14-5-3-2-4-13(14)24-16(17,18)19/h2-9H,10H2,1H3
InChIKeyZHBGGGPHFDUTKH-UHFFFAOYSA-N
MW390.34 g/mol
LogP3.07
Rot. Bonds6

About methyl 2-[4-[2-(trifluoromethoxy)phenyl]sulfonyloxyphenyl]acetate

methyl 2-[4-[2-(trifluoromethoxy)phenyl]sulfonyloxyphenyl]acetate (PubChem CID 31068739) has the molecular formula C16H13F3O6S and a molecular weight of 390.34 g/mol. Its IUPAC name is methyl 2-[4-[2-(trifluoromethoxy)phenyl]sulfonyloxyphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-(trifluoromethoxy)phenyl]sulfonyloxyphenyl]acetate
PubChem CID31068739
Molecular FormulaC16H13F3O6S
Molecular Weight390.34 g/mol
Exact Mass390.04
IUPAC Namemethyl 2-[4-[2-(trifluoromethoxy)phenyl]sulfonyloxyphenyl]acetate
SMILESCOC(=O)Cc1ccc(OS(=O)(=O)c2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C16H13F3O6S/c1-23-15(20)10-11-6-8-12(9-7-11)25-26(21,22)14-5-3-2-4-13(14)24-16(17,18)19/h2-9H,10H2,1H3
InChIKeyZHBGGGPHFDUTKH-UHFFFAOYSA-N
XLogP3.07
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 ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-(2-chlorophenyl)sulfonyloxyphenyl]acetate
CID 7937647
(4-cyanophenyl) 2-(trifluoromethoxy)benzenesulfonate
CID 31065005
methane;methyl 2-(4-hydroxyphenyl)acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 160906963
methyl 3-[4-(2-methoxy-2-oxoethyl)phenoxy]sulfonyl-4-methylbenzoate
CID 55565421
methyl 2-[2-(trifluoromethoxy)anilino]acetate
CID 28577783
N-methoxy-2-(trifluoromethoxy)benzenesulfonamide
CID 60713586
(2-cyanophenyl) 2-(trifluoromethoxy)benzenesulfonate
CID 31066232
methyl 2-deuterio-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 59096837
2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetic acid;methyl 2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetate
CID 158311661
carbon dioxide;methyl 2-phenylacetate
CID 159198536
methyl 2-(2-methylsulfonyloxyphenyl)acetate
CID 140986015
methyl 2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetate
CID 170997187

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(trifluoromethoxy)phenyl]sulfonyloxyphenyl]acetate?
The IUPAC name of methyl 2-[4-[2-(trifluoromethoxy)phenyl]sulfonyloxyphenyl]acetate (CID 31068739) is methyl 2-[4-[2-(trifluoromethoxy)phenyl]sulfonyloxyphenyl]acetate.
What is the SMILES notation for methyl 2-[4-[2-(trifluoromethoxy)phenyl]sulfonyloxyphenyl]acetate?
The canonical SMILES for methyl 2-[4-[2-(trifluoromethoxy)phenyl]sulfonyloxyphenyl]acetate is COC(=O)Cc1ccc(OS(=O)(=O)c2ccccc2OC(F)(F)F)cc1.
What is the InChIKey of methyl 2-[4-[2-(trifluoromethoxy)phenyl]sulfonyloxyphenyl]acetate?
The InChIKey is ZHBGGGPHFDUTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O6S/c1-23-15(20)10-11-6-8-12(9-7-11)25-26(21,22)14-5-3-2-4-13(14)24-16(17,18)19/h2-9H,10H2,1H3.
What are the key properties of methyl 2-[4-[2-(trifluoromethoxy)phenyl]sulfonyloxyphenyl]acetate?
methyl 2-[4-[2-(trifluoromethoxy)phenyl]sulfonyloxyphenyl]acetate has a molecular weight of 390.34 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-(trifluoromethoxy)phenyl]sulfonyloxyphenyl]acetate is sourced from PubChem (CID 31068739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).