[(4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl] trifluoromethanesulfonate

C12H17F3O3S — CID 134933198

IUPAC[(4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl] trifluoromethanesulfonate
SMILESC[C@]12CC=C(OS(=O)(=O)C(F)(F)F)C[C@@H]1CCCC2
InChIInChI=1S/C12H17F3O3S/c1-11-6-3-2-4-9(11)8-10(5-7-11)18-19(16,17)12(13,14)15/h5,9H,2-4,6-8H2,1H3/t9-,11-/m0/s1
InChIKeyVWLQCUXKIHNYMT-ONGXEEELSA-N
MW298.33 g/mol
LogP3.73
Rot. Bonds2

About [(4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl] trifluoromethanesulfonate

[(4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 134933198) has the molecular formula C12H17F3O3S and a molecular weight of 298.33 g/mol. Its IUPAC name is [(4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID134933198
Molecular FormulaC12H17F3O3S
Molecular Weight298.33 g/mol
Exact Mass298.09
IUPAC Name[(4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl] trifluoromethanesulfonate
SMILESC[C@]12CC=C(OS(=O)(=O)C(F)(F)F)C[C@@H]1CCCC2
InChIInChI=1S/C12H17F3O3S/c1-11-6-3-2-4-9(11)8-10(5-7-11)18-19(16,17)12(13,14)15/h5,9H,2-4,6-8H2,1H3/t9-,11-/m0/s1
InChIKeyVWLQCUXKIHNYMT-ONGXEEELSA-N
XLogP3.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [(4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [(4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl] trifluoromethanesulfonate (CID 134933198) is [(4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [(4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl] trifluoromethanesulfonate is C[C@]12CC=C(OS(=O)(=O)C(F)(F)F)C[C@@H]1CCCC2.
What is the InChIKey of [(4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is VWLQCUXKIHNYMT-ONGXEEELSA-N. The full InChI is InChI=1S/C12H17F3O3S/c1-11-6-3-2-4-9(11)8-10(5-7-11)18-19(16,17)12(13,14)15/h5,9H,2-4,6-8H2,1H3/t9-,11-/m0/s1.
What are the key properties of [(4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl] trifluoromethanesulfonate?
[(4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 298.33 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134933198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).