methyl 2-[6-fluoro-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate

C15H12F4O5S — CID 59326772

IUPACmethyl 2-[6-fluoro-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate
SMILESCOC(=O)Cc1cc2ccc(F)cc2c(OS(=O)(=O)C(F)(F)F)c1C
InChIInChI=1S/C15H12F4O5S/c1-8-10(6-13(20)23-2)5-9-3-4-11(16)7-12(9)14(8)24-25(21,22)15(17,18)19/h3-5,7H,6H2,1-2H3
InChIKeyUFLUXAPXBPAUOH-UHFFFAOYSA-N
MW380.32 g/mol
LogP3.23
Rot. Bonds4

About methyl 2-[6-fluoro-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate

methyl 2-[6-fluoro-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate (PubChem CID 59326772) has the molecular formula C15H12F4O5S and a molecular weight of 380.32 g/mol. Its IUPAC name is methyl 2-[6-fluoro-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-fluoro-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate
PubChem CID59326772
Molecular FormulaC15H12F4O5S
Molecular Weight380.32 g/mol
Exact Mass380.03
IUPAC Namemethyl 2-[6-fluoro-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate
SMILESCOC(=O)Cc1cc2ccc(F)cc2c(OS(=O)(=O)C(F)(F)F)c1C
InChIInChI=1S/C15H12F4O5S/c1-8-10(6-13(20)23-2)5-9-3-4-11(16)7-12(9)14(8)24-25(21,22)15(17,18)19/h3-5,7H,6H2,1-2H3
InChIKeyUFLUXAPXBPAUOH-UHFFFAOYSA-N
XLogP3.23
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 53.23
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 1-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalene-2-carboxylate
CID 10813815
(6-Fluoro-4-trifluoromethanesulfonyloxy-naphthalen-2-yl)-acetic acid methyl ester
CID 59326501
6-Fluoro-3-methyl-4-trifluoromethane-sulfonyloxynaphthalene-2-carboxylic acid methyl ester
CID 59350818
Methyl 1-[[(Trifluoromethyl)sulfonyl]oxy]-2-naphthoate
CID 86682400
Methyl 6-(((trifluoromethyl)sulfonyl)oxy)-2-naphthoate
CID 87509403
Methyl 1-(trifluoromethylsulfonyloxy)benzo[g]phenanthrene-4-carboxylate
CID 10862986
Methyl 4-methyl-3-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate
CID 11089341
Methyl 2-{3-(trifluoromethanesulfonyloxy)phenyl}propanoate
CID 11151089
2-Methyl-4-trifluoromethanesulfonyloxy-5-trifluoromethyl-benzoic acid methyl ester
CID 18780760
(6-Fluoro-4-hydroxy-naphthalen-2-yl)-acetic acid methyl ester
CID 20335012
Methyl 2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate
CID 20794206
Methyl 3-[6-(trifluoromethylsulfonyloxy)-5-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl]propanoate
CID 21076302

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-fluoro-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate?
The IUPAC name of methyl 2-[6-fluoro-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate (CID 59326772) is methyl 2-[6-fluoro-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate.
What is the SMILES notation for methyl 2-[6-fluoro-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate?
The canonical SMILES for methyl 2-[6-fluoro-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate is COC(=O)Cc1cc2ccc(F)cc2c(OS(=O)(=O)C(F)(F)F)c1C.
What is the InChIKey of methyl 2-[6-fluoro-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate?
The InChIKey is UFLUXAPXBPAUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4O5S/c1-8-10(6-13(20)23-2)5-9-3-4-11(16)7-12(9)14(8)24-25(21,22)15(17,18)19/h3-5,7H,6H2,1-2H3.
What are the key properties of methyl 2-[6-fluoro-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate?
methyl 2-[6-fluoro-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate has a molecular weight of 380.32 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-fluoro-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate is sourced from PubChem (CID 59326772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).