(6-methyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl) trifluoromethanesulfonate

C12H11F3O4S — CID 23158226

IUPAC(6-methyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl) trifluoromethanesulfonate
SMILESCC1CCc2cc(OS(=O)(=O)C(F)(F)F)ccc2C1=O
InChIInChI=1S/C12H11F3O4S/c1-7-2-3-8-6-9(4-5-10(8)11(7)16)19-20(17,18)12(13,14)15/h4-7H,2-3H2,1H3
InChIKeyYTLBPQGITFWTSP-UHFFFAOYSA-N
MW308.28 g/mol
LogP2.68
Rot. Bonds2

About (6-methyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl) trifluoromethanesulfonate

(6-methyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl) trifluoromethanesulfonate (PubChem CID 23158226) has the molecular formula C12H11F3O4S and a molecular weight of 308.28 g/mol. Its IUPAC name is (6-methyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-methyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl) trifluoromethanesulfonate
PubChem CID23158226
Molecular FormulaC12H11F3O4S
Molecular Weight308.28 g/mol
Exact Mass308.03
IUPAC Name(6-methyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl) trifluoromethanesulfonate
SMILESCC1CCc2cc(OS(=O)(=O)C(F)(F)F)ccc2C1=O
InChIInChI=1S/C12H11F3O4S/c1-7-2-3-8-6-9(4-5-10(8)11(7)16)19-20(17,18)12(13,14)15/h4-7H,2-3H2,1H3
InChIKeyYTLBPQGITFWTSP-UHFFFAOYSA-N
XLogP2.68
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 52.68
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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Frequently Asked Questions

What is the IUPAC name of (6-methyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl) trifluoromethanesulfonate?
The IUPAC name of (6-methyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl) trifluoromethanesulfonate (CID 23158226) is (6-methyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6-methyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (6-methyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl) trifluoromethanesulfonate is CC1CCc2cc(OS(=O)(=O)C(F)(F)F)ccc2C1=O.
What is the InChIKey of (6-methyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl) trifluoromethanesulfonate?
The InChIKey is YTLBPQGITFWTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O4S/c1-7-2-3-8-6-9(4-5-10(8)11(7)16)19-20(17,18)12(13,14)15/h4-7H,2-3H2,1H3.
What are the key properties of (6-methyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl) trifluoromethanesulfonate?
(6-methyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl) trifluoromethanesulfonate has a molecular weight of 308.28 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 23158226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).