(4,5-dimethyl-7-oxo-6,8-dihydro-5H-naphthalen-1-yl) trifluoromethanesulfonate

C13H13F3O4S — CID 144634302

IUPAC(4,5-dimethyl-7-oxo-6,8-dihydro-5H-naphthalen-1-yl) trifluoromethanesulfonate
SMILESCc1ccc(OS(=O)(=O)C(F)(F)F)c2c1C(C)CC(=O)C2
InChIInChI=1S/C13H13F3O4S/c1-7-3-4-11(20-21(18,19)13(14,15)16)10-6-9(17)5-8(2)12(7)10/h3-4,8H,5-6H2,1-2H3
InChIKeyPLXLWBHOAPYCLI-UHFFFAOYSA-N
MW322.30 g/mol
LogP2.84
Rot. Bonds2

About (4,5-dimethyl-7-oxo-6,8-dihydro-5H-naphthalen-1-yl) trifluoromethanesulfonate

(4,5-dimethyl-7-oxo-6,8-dihydro-5H-naphthalen-1-yl) trifluoromethanesulfonate (PubChem CID 144634302) has the molecular formula C13H13F3O4S and a molecular weight of 322.30 g/mol. Its IUPAC name is (4,5-dimethyl-7-oxo-6,8-dihydro-5H-naphthalen-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4,5-dimethyl-7-oxo-6,8-dihydro-5H-naphthalen-1-yl) trifluoromethanesulfonate
PubChem CID144634302
Molecular FormulaC13H13F3O4S
Molecular Weight322.30 g/mol
Exact Mass322.05
IUPAC Name(4,5-dimethyl-7-oxo-6,8-dihydro-5H-naphthalen-1-yl) trifluoromethanesulfonate
SMILESCc1ccc(OS(=O)(=O)C(F)(F)F)c2c1C(C)CC(=O)C2
InChIInChI=1S/C13H13F3O4S/c1-7-3-4-11(20-21(18,19)13(14,15)16)10-6-9(17)5-8(2)12(7)10/h3-4,8H,5-6H2,1-2H3
InChIKeyPLXLWBHOAPYCLI-UHFFFAOYSA-N
XLogP2.84
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

ethane;(3-methyl-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-6-yl) trifluoromethanesulfonate
CID 144634367
(7-methyl-2,3-dihydro-1H-inden-4-yl) trifluoromethanesulfonate
CID 88936828
(2-ethyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate
CID 87222834
7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-ol;(7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate
CID 159850239
(2-methyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate
CID 87222818
(4-methyl-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate
CID 143804560
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
[1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
CID 162403251
methyl 4-methyl-3-(trifluoromethylsulfonyloxy)benzoate
CID 19034158
(3-methoxy-2,6-dimethylphenyl) trifluoromethanesulfonate
CID 86674164
[(3R)-3-(dipropylamino)-8-fluoro-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate
CID 22853674
[6-methyl-2-[6-methyl-3-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl] trifluoromethanesulfonate
CID 11092040

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethyl-7-oxo-6,8-dihydro-5H-naphthalen-1-yl) trifluoromethanesulfonate?
The IUPAC name of (4,5-dimethyl-7-oxo-6,8-dihydro-5H-naphthalen-1-yl) trifluoromethanesulfonate (CID 144634302) is (4,5-dimethyl-7-oxo-6,8-dihydro-5H-naphthalen-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (4,5-dimethyl-7-oxo-6,8-dihydro-5H-naphthalen-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (4,5-dimethyl-7-oxo-6,8-dihydro-5H-naphthalen-1-yl) trifluoromethanesulfonate is Cc1ccc(OS(=O)(=O)C(F)(F)F)c2c1C(C)CC(=O)C2.
What is the InChIKey of (4,5-dimethyl-7-oxo-6,8-dihydro-5H-naphthalen-1-yl) trifluoromethanesulfonate?
The InChIKey is PLXLWBHOAPYCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O4S/c1-7-3-4-11(20-21(18,19)13(14,15)16)10-6-9(17)5-8(2)12(7)10/h3-4,8H,5-6H2,1-2H3.
What are the key properties of (4,5-dimethyl-7-oxo-6,8-dihydro-5H-naphthalen-1-yl) trifluoromethanesulfonate?
(4,5-dimethyl-7-oxo-6,8-dihydro-5H-naphthalen-1-yl) trifluoromethanesulfonate has a molecular weight of 322.30 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethyl-7-oxo-6,8-dihydro-5H-naphthalen-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 144634302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).