[(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] trifluoromethanesulfonate

C18H16F3NO3S — CID 10786190

IUPAC[(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] trifluoromethanesulfonate
SMILESCN1CCc2cccc3c2[C@H]1Cc1cccc(OS(=O)(=O)C(F)(F)F)c1-3
InChIInChI=1S/C18H16F3NO3S/c1-22-9-8-11-4-2-6-13-16(11)14(22)10-12-5-3-7-15(17(12)13)25-26(23,24)18(19,20)21/h2-7,14H,8-10H2,1H3/t14-/m1/s1
InChIKeyAZFCGGUCEYWFCK-CQSZACIVSA-N
MW383.39 g/mol
LogP3.67
Rot. Bonds2

About [(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] trifluoromethanesulfonate

[(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] trifluoromethanesulfonate (PubChem CID 10786190) has the molecular formula C18H16F3NO3S and a molecular weight of 383.39 g/mol. Its IUPAC name is [(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] trifluoromethanesulfonate
PubChem CID10786190
Molecular FormulaC18H16F3NO3S
Molecular Weight383.39 g/mol
Exact Mass383.08
IUPAC Name[(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] trifluoromethanesulfonate
SMILESCN1CCc2cccc3c2[C@H]1Cc1cccc(OS(=O)(=O)C(F)(F)F)c1-3
InChIInChI=1S/C18H16F3NO3S/c1-22-9-8-11-4-2-6-13-16(11)14(22)10-12-5-3-7-15(17(12)13)25-26(23,24)18(19,20)21/h2-7,14H,8-10H2,1H3/t14-/m1/s1
InChIKeyAZFCGGUCEYWFCK-CQSZACIVSA-N
XLogP3.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 53.67
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 [(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] trifluoromethanesulfonate?
The IUPAC name of [(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] trifluoromethanesulfonate (CID 10786190) is [(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] trifluoromethanesulfonate?
The canonical SMILES for [(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] trifluoromethanesulfonate is CN1CCc2cccc3c2[C@H]1Cc1cccc(OS(=O)(=O)C(F)(F)F)c1-3.
What is the InChIKey of [(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] trifluoromethanesulfonate?
The InChIKey is AZFCGGUCEYWFCK-CQSZACIVSA-N. The full InChI is InChI=1S/C18H16F3NO3S/c1-22-9-8-11-4-2-6-13-16(11)14(22)10-12-5-3-7-15(17(12)13)25-26(23,24)18(19,20)21/h2-7,14H,8-10H2,1H3/t14-/m1/s1.
What are the key properties of [(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] trifluoromethanesulfonate?
[(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] trifluoromethanesulfonate has a molecular weight of 383.39 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] trifluoromethanesulfonate is sourced from PubChem (CID 10786190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).