2-[2-ethyl-1-oxo-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetic acid

C15H15F3O6S — CID 89239977

IUPAC2-[2-ethyl-1-oxo-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetic acid
SMILESCCC1(CC(=O)O)CCc2cc(OS(=O)(=O)C(F)(F)F)ccc2C1=O
InChIInChI=1S/C15H15F3O6S/c1-2-14(8-12(19)20)6-5-9-7-10(3-4-11(9)13(14)21)24-25(22,23)15(16,17)18/h3-4,7H,2,5-6,8H2,1H3,(H,19,20)
InChIKeyTUGBLEUWVULKJH-UHFFFAOYSA-N
MW380.34 g/mol
LogP2.91
Rot. Bonds5

About 2-[2-ethyl-1-oxo-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetic acid

2-[2-ethyl-1-oxo-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetic acid (PubChem CID 89239977) has the molecular formula C15H15F3O6S and a molecular weight of 380.34 g/mol. Its IUPAC name is 2-[2-ethyl-1-oxo-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-ethyl-1-oxo-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetic acid
PubChem CID89239977
Molecular FormulaC15H15F3O6S
Molecular Weight380.34 g/mol
Exact Mass380.05
IUPAC Name2-[2-ethyl-1-oxo-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetic acid
SMILESCCC1(CC(=O)O)CCc2cc(OS(=O)(=O)C(F)(F)F)ccc2C1=O
InChIInChI=1S/C15H15F3O6S/c1-2-14(8-12(19)20)6-5-9-7-10(3-4-11(9)13(14)21)24-25(22,23)15(16,17)18/h3-4,7H,2,5-6,8H2,1H3,(H,19,20)
InChIKeyTUGBLEUWVULKJH-UHFFFAOYSA-N
XLogP2.91
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.34
LogP ≤ 52.91
H-Bond Donors ≤ 51
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

6-Hydroxy-3,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-one
CID 130033622
(5,8-Dioxonaphthalen-2-yl) methanesulfonate
CID 164629170
5-Oxo-5,6,7,8-tetrahydronaphthalen-2-yl trifluoromethanesulfonate
CID 11098384
4-Acetyl-3-methylphenyl trifluoromethanesulfonate
CID 11482935
Trifluoromethanesulfonate 6-methyl-5-oxo-5,6,7,8-tetrahydro-naphthalene-2-ylester
CID 23158226
5,6,7,8-Tetrahydro-8-oxo-2-naphthalenyl 1,1,1-trifluoromethanesulfonate
CID 11000871
(6-Acetylnaphthalen-2-yl) trifluoromethanesulfonate
CID 42624792
Methyl 6-(((trifluoromethyl)sulfonyl)oxy)-2-naphthoate
CID 87509403
2-Methyl-6-[(trifluoromethanesulfonyl)oxy]-1,4-naphthoquinone
CID 88963193
methyl 4-oxo-7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-naphthalene-2-carboxylate
CID 102149861
(4-Acetyl-3-phenylphenyl) trifluoromethanesulfonate
CID 102424273
[4-Acetyl-3-(4-tert-butylphenyl)phenyl] trifluoromethanesulfonate
CID 102424278

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-1-oxo-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[2-ethyl-1-oxo-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetic acid (CID 89239977) is 2-[2-ethyl-1-oxo-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[2-ethyl-1-oxo-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[2-ethyl-1-oxo-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetic acid is CCC1(CC(=O)O)CCc2cc(OS(=O)(=O)C(F)(F)F)ccc2C1=O.
What is the InChIKey of 2-[2-ethyl-1-oxo-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetic acid?
The InChIKey is TUGBLEUWVULKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3O6S/c1-2-14(8-12(19)20)6-5-9-7-10(3-4-11(9)13(14)21)24-25(22,23)15(16,17)18/h3-4,7H,2,5-6,8H2,1H3,(H,19,20).
What are the key properties of 2-[2-ethyl-1-oxo-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetic acid?
2-[2-ethyl-1-oxo-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetic acid has a molecular weight of 380.34 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-1-oxo-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetic acid is sourced from PubChem (CID 89239977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).