[(8aS)-8a-methyl-6-(trifluoromethylsulfonyloxy)-4,8-dihydro-3H-naphthalen-1-yl] trifluoromethanesulfonate

C13H12F6O6S2 — CID 102574213

IUPAC[(8aS)-8a-methyl-6-(trifluoromethylsulfonyloxy)-4,8-dihydro-3H-naphthalen-1-yl] trifluoromethanesulfonate
SMILESC[C@]12CC=C(OS(=O)(=O)C(F)(F)F)C=C1CCC=C2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H12F6O6S2/c1-11-6-5-9(24-26(20,21)12(14,15)16)7-8(11)3-2-4-10(11)25-27(22,23)13(17,18)19/h4-5,7H,2-3,6H2,1H3/t11-/m0/s1
InChIKeyWXWXDXWUVYZLEJ-NSHDSACASA-N
MW442.36 g/mol
LogP3.62
Rot. Bonds4

About [(8aS)-8a-methyl-6-(trifluoromethylsulfonyloxy)-4,8-dihydro-3H-naphthalen-1-yl] trifluoromethanesulfonate

[(8aS)-8a-methyl-6-(trifluoromethylsulfonyloxy)-4,8-dihydro-3H-naphthalen-1-yl] trifluoromethanesulfonate (PubChem CID 102574213) has the molecular formula C13H12F6O6S2 and a molecular weight of 442.36 g/mol. Its IUPAC name is [(8aS)-8a-methyl-6-(trifluoromethylsulfonyloxy)-4,8-dihydro-3H-naphthalen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(8aS)-8a-methyl-6-(trifluoromethylsulfonyloxy)-4,8-dihydro-3H-naphthalen-1-yl] trifluoromethanesulfonate
PubChem CID102574213
Molecular FormulaC13H12F6O6S2
Molecular Weight442.36 g/mol
Exact Mass442.00
IUPAC Name[(8aS)-8a-methyl-6-(trifluoromethylsulfonyloxy)-4,8-dihydro-3H-naphthalen-1-yl] trifluoromethanesulfonate
SMILESC[C@]12CC=C(OS(=O)(=O)C(F)(F)F)C=C1CCC=C2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H12F6O6S2/c1-11-6-5-9(24-26(20,21)12(14,15)16)7-8(11)3-2-4-10(11)25-27(22,23)13(17,18)19/h4-5,7H,2-3,6H2,1H3/t11-/m0/s1
InChIKeyWXWXDXWUVYZLEJ-NSHDSACASA-N
XLogP3.62
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(8aS)-8a-methyl-6-(trifluoromethylsulfonyloxy)-4,8-dihydro-3H-naphthalen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [(8aS)-8a-methyl-6-(trifluoromethylsulfonyloxy)-4,8-dihydro-3H-naphthalen-1-yl] trifluoromethanesulfonate (CID 102574213) is [(8aS)-8a-methyl-6-(trifluoromethylsulfonyloxy)-4,8-dihydro-3H-naphthalen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(8aS)-8a-methyl-6-(trifluoromethylsulfonyloxy)-4,8-dihydro-3H-naphthalen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [(8aS)-8a-methyl-6-(trifluoromethylsulfonyloxy)-4,8-dihydro-3H-naphthalen-1-yl] trifluoromethanesulfonate is C[C@]12CC=C(OS(=O)(=O)C(F)(F)F)C=C1CCC=C2OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(8aS)-8a-methyl-6-(trifluoromethylsulfonyloxy)-4,8-dihydro-3H-naphthalen-1-yl] trifluoromethanesulfonate?
The InChIKey is WXWXDXWUVYZLEJ-NSHDSACASA-N. The full InChI is InChI=1S/C13H12F6O6S2/c1-11-6-5-9(24-26(20,21)12(14,15)16)7-8(11)3-2-4-10(11)25-27(22,23)13(17,18)19/h4-5,7H,2-3,6H2,1H3/t11-/m0/s1.
What are the key properties of [(8aS)-8a-methyl-6-(trifluoromethylsulfonyloxy)-4,8-dihydro-3H-naphthalen-1-yl] trifluoromethanesulfonate?
[(8aS)-8a-methyl-6-(trifluoromethylsulfonyloxy)-4,8-dihydro-3H-naphthalen-1-yl] trifluoromethanesulfonate has a molecular weight of 442.36 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8aS)-8a-methyl-6-(trifluoromethylsulfonyloxy)-4,8-dihydro-3H-naphthalen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 102574213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).