[(4aS,8aR)-4a,8a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-yl] trifluoromethanesulfonate

C13H19F3O3S — CID 134932014

IUPAC[(4aS,8aR)-4a,8a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-yl] trifluoromethanesulfonate
SMILESC[C@@]12CCCC[C@]1(C)C=C(OS(=O)(=O)C(F)(F)F)CC2
InChIInChI=1S/C13H19F3O3S/c1-11-6-3-4-7-12(11,2)9-10(5-8-11)19-20(17,18)13(14,15)16/h9H,3-8H2,1-2H3/t11-,12+/m0/s1
InChIKeySIIVMLVHZPPSCT-NWDGAFQWSA-N
MW312.35 g/mol
LogP4.12
Rot. Bonds2

About [(4aS,8aR)-4a,8a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-yl] trifluoromethanesulfonate

[(4aS,8aR)-4a,8a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 134932014) has the molecular formula C13H19F3O3S and a molecular weight of 312.35 g/mol. Its IUPAC name is [(4aS,8aR)-4a,8a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4aS,8aR)-4a,8a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-yl] trifluoromethanesulfonate
PubChem CID134932014
Molecular FormulaC13H19F3O3S
Molecular Weight312.35 g/mol
Exact Mass312.10
IUPAC Name[(4aS,8aR)-4a,8a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-yl] trifluoromethanesulfonate
SMILESC[C@@]12CCCC[C@]1(C)C=C(OS(=O)(=O)C(F)(F)F)CC2
InChIInChI=1S/C13H19F3O3S/c1-11-6-3-4-7-12(11,2)9-10(5-8-11)19-20(17,18)13(14,15)16/h9H,3-8H2,1-2H3/t11-,12+/m0/s1
InChIKeySIIVMLVHZPPSCT-NWDGAFQWSA-N
XLogP4.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 54.12
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,8aR)-4a,8a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [(4aS,8aR)-4a,8a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-yl] trifluoromethanesulfonate (CID 134932014) is [(4aS,8aR)-4a,8a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(4aS,8aR)-4a,8a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [(4aS,8aR)-4a,8a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-yl] trifluoromethanesulfonate is C[C@@]12CCCC[C@]1(C)C=C(OS(=O)(=O)C(F)(F)F)CC2.
What is the InChIKey of [(4aS,8aR)-4a,8a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is SIIVMLVHZPPSCT-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H19F3O3S/c1-11-6-3-4-7-12(11,2)9-10(5-8-11)19-20(17,18)13(14,15)16/h9H,3-8H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of [(4aS,8aR)-4a,8a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-yl] trifluoromethanesulfonate?
[(4aS,8aR)-4a,8a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 312.35 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-4a,8a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134932014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).