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

C15H12F6O6S — CID 89256211

IUPAC2-[1-oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetic acid
SMILESO=C(O)CC1(CC(F)(F)F)CCc2cc(OS(=O)(=O)C(F)(F)F)ccc2C1=O
InChIInChI=1S/C15H12F6O6S/c16-14(17,18)7-13(6-11(22)23)4-3-8-5-9(1-2-10(8)12(13)24)27-28(25,26)15(19,20)21/h1-2,5H,3-4,6-7H2,(H,22,23)
InChIKeyDTHOCUCYNXVUPN-UHFFFAOYSA-N
MW434.31 g/mol
LogP3.46
Rot. Bonds5

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

2-[1-oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetic acid (PubChem CID 89256211) has the molecular formula C15H12F6O6S and a molecular weight of 434.31 g/mol. Its IUPAC name is 2-[1-oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetic acid
PubChem CID89256211
Molecular FormulaC15H12F6O6S
Molecular Weight434.31 g/mol
Exact Mass434.03
IUPAC Name2-[1-oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetic acid
SMILESO=C(O)CC1(CC(F)(F)F)CCc2cc(OS(=O)(=O)C(F)(F)F)ccc2C1=O
InChIInChI=1S/C15H12F6O6S/c16-14(17,18)7-13(6-11(22)23)4-3-8-5-9(1-2-10(8)12(13)24)27-28(25,26)15(19,20)21/h1-2,5H,3-4,6-7H2,(H,22,23)
InChIKeyDTHOCUCYNXVUPN-UHFFFAOYSA-N
XLogP3.46
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.31
LogP ≤ 53.46
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

5-Oxo-5,6,7,8-tetrahydronaphthalen-2-yl trifluoromethanesulfonate
CID 11098384
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
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
[4-(4-Fluorophenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate
CID 102517973
[(8S)-8-fluoro-7-oxo-8-phenylnaphthalen-2-yl] trifluoromethanesulfonate
CID 176438710
[9,10-Dioxo-1-[4-(trifluoromethyl)phenyl]anthracen-2-yl] trifluoromethanesulfonate
CID 101795264
5-Oxo-5,6,7,8-tetrahydronaphthalen-1-yl trifluoromethanesulfonate
CID 11748402

Frequently Asked Questions

What is the IUPAC name of 2-[1-oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[1-oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetic acid (CID 89256211) is 2-[1-oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[1-oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[1-oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetic acid is O=C(O)CC1(CC(F)(F)F)CCc2cc(OS(=O)(=O)C(F)(F)F)ccc2C1=O.
What is the InChIKey of 2-[1-oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetic acid?
The InChIKey is DTHOCUCYNXVUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F6O6S/c16-14(17,18)7-13(6-11(22)23)4-3-8-5-9(1-2-10(8)12(13)24)27-28(25,26)15(19,20)21/h1-2,5H,3-4,6-7H2,(H,22,23).
What are the key properties of 2-[1-oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetic acid?
2-[1-oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetic acid has a molecular weight of 434.31 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetic acid is sourced from PubChem (CID 89256211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).