methyl 2,4,5-trifluoro-3-(trifluoromethylsulfonyloxy)benzoate

C9H4F6O5S — CID 15017664

IUPACmethyl 2,4,5-trifluoro-3-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1cc(F)c(F)c(OS(=O)(=O)C(F)(F)F)c1F
InChIInChI=1S/C9H4F6O5S/c1-19-8(16)3-2-4(10)6(12)7(5(3)11)20-21(17,18)9(13,14)15/h2H,1H3
InChIKeyUBPKALCFOJTAGB-UHFFFAOYSA-N
MW338.18 g/mol
LogP2.12
Rot. Bonds3

About methyl 2,4,5-trifluoro-3-(trifluoromethylsulfonyloxy)benzoate

methyl 2,4,5-trifluoro-3-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 15017664) has the molecular formula C9H4F6O5S and a molecular weight of 338.18 g/mol. Its IUPAC name is methyl 2,4,5-trifluoro-3-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Namemethyl 2,4,5-trifluoro-3-(trifluoromethylsulfonyloxy)benzoate
PubChem CID15017664
Molecular FormulaC9H4F6O5S
Molecular Weight338.18 g/mol
Exact Mass337.97
IUPAC Namemethyl 2,4,5-trifluoro-3-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1cc(F)c(F)c(OS(=O)(=O)C(F)(F)F)c1F
InChIInChI=1S/C9H4F6O5S/c1-19-8(16)3-2-4(10)6(12)7(5(3)11)20-21(17,18)9(13,14)15/h2H,1H3
InChIKeyUBPKALCFOJTAGB-UHFFFAOYSA-N
XLogP2.12
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2,4,5-Trifluoro-3-methoxybenzoic acid
CID 2733970
Methyl 3-(trifluoromethoxy)benzoate
CID 519012
Methyl 4-(((trifluoromethyl)sulfonyl)oxy)benzoate
CID 5315090
Dimethyl 5-[[(Trifluoromethyl)sulfonyl]oxy]isophthalate
CID 10617248
Methyl 4-(1-(((trifluoromethyl)sulfonyl)oxy)vinyl)benzoate
CID 11066856
Benzoic acid, 2,4,5-trifluoro-3-methoxy-, ethyl ester
CID 2774387
Methyl 3-methoxy-2,4,5-trifluorobenzoate
CID 10656519
3-Methoxy-2,4,5-trifluorobenzoic acid, propyl ester
CID 87442431
3-Methoxybenzoic trifluoroacetic anhydride
CID 90995674
Methyl 3-fluoro-5-hydroxybenzoate
CID 46311142
Methyl 3-trifluoromethanesulfonyloxybenzoate
CID 10913040
Methyl 2-trifluoromethanesulfonyloxybenzoate
CID 11011497

Frequently Asked Questions

What is the IUPAC name of methyl 2,4,5-trifluoro-3-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of methyl 2,4,5-trifluoro-3-(trifluoromethylsulfonyloxy)benzoate (CID 15017664) is methyl 2,4,5-trifluoro-3-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for methyl 2,4,5-trifluoro-3-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for methyl 2,4,5-trifluoro-3-(trifluoromethylsulfonyloxy)benzoate is COC(=O)c1cc(F)c(F)c(OS(=O)(=O)C(F)(F)F)c1F.
What is the InChIKey of methyl 2,4,5-trifluoro-3-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is UBPKALCFOJTAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F6O5S/c1-19-8(16)3-2-4(10)6(12)7(5(3)11)20-21(17,18)9(13,14)15/h2H,1H3.
What are the key properties of methyl 2,4,5-trifluoro-3-(trifluoromethylsulfonyloxy)benzoate?
methyl 2,4,5-trifluoro-3-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 338.18 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4,5-trifluoro-3-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 15017664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).