2-[1-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetic acid

C16H13F3O6S — CID 150195557

IUPAC2-[1-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetic acid
SMILESCCc1c(C(=O)C(=O)O)c(C)c(OS(=O)(=O)C(F)(F)F)c2ccccc12
InChIInChI=1S/C16H13F3O6S/c1-3-9-10-6-4-5-7-11(10)14(25-26(23,24)16(17,18)19)8(2)12(9)13(20)15(21)22/h4-7H,3H2,1-2H3,(H,21,22)
InChIKeyFOJIHJWJJTXNEB-UHFFFAOYSA-N
MW390.34 g/mol
LogP3.21
Rot. Bonds5

About 2-[1-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetic acid

2-[1-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetic acid (PubChem CID 150195557) has the molecular formula C16H13F3O6S and a molecular weight of 390.34 g/mol. Its IUPAC name is 2-[1-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[1-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetic acid
PubChem CID150195557
Molecular FormulaC16H13F3O6S
Molecular Weight390.34 g/mol
Exact Mass390.04
IUPAC Name2-[1-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetic acid
SMILESCCc1c(C(=O)C(=O)O)c(C)c(OS(=O)(=O)C(F)(F)F)c2ccccc12
InChIInChI=1S/C16H13F3O6S/c1-3-9-10-6-4-5-7-11(10)14(25-26(23,24)16(17,18)19)8(2)12(9)13(20)15(21)22/h4-7H,3H2,1-2H3,(H,21,22)
InChIKeyFOJIHJWJJTXNEB-UHFFFAOYSA-N
XLogP3.21
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.34
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,4-diethylnaphthalene-2,3-dicarboxylic acid
CID 19961477
(10-chloroanthracen-9-yl) trifluoromethanesulfonate
CID 118536165
(2,5-dimethylnaphthalen-1-yl) trifluoromethanesulfonate
CID 135045416
ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 86691560
3-ethyl-5-methyl-4-(trifluoromethylsulfonyloxy)benzoic acid
CID 86639880
3-cyano-4-methoxy-2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylic acid
CID 141020632
(2-propanoylphenyl) trifluoromethanesulfonate
CID 11448916
[1-(trifluoromethylsulfonyloxy)naphthalen-2-yl] 2,2-dimethylpropanoate
CID 175934620
2-(4-chloro-3-ethyl-2-methylphenyl)-2-oxoacetic acid
CID 73011943
[17,19-dihydroxy-7,18-dimethyl-8-(trifluoromethylsulfonyloxy)-6-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaenyl] trifluoromethanesulfonate
CID 153369876
methyl 2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate
CID 86700721
ethyl 2-methyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 22241348

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetic acid?
The IUPAC name of 2-[1-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetic acid (CID 150195557) is 2-[1-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[1-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[1-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetic acid is CCc1c(C(=O)C(=O)O)c(C)c(OS(=O)(=O)C(F)(F)F)c2ccccc12.
What is the InChIKey of 2-[1-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetic acid?
The InChIKey is FOJIHJWJJTXNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O6S/c1-3-9-10-6-4-5-7-11(10)14(25-26(23,24)16(17,18)19)8(2)12(9)13(20)15(21)22/h4-7H,3H2,1-2H3,(H,21,22).
What are the key properties of 2-[1-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetic acid?
2-[1-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetic acid has a molecular weight of 390.34 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetic acid is sourced from PubChem (CID 150195557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).