[2-[(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl]-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

C25H19F6NO6S2 — CID 10698929

IUPAC[2-[(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl]-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESCN1CCc2cccc3c2[C@H]1Cc1cccc(-c2c(OS(=O)(=O)C(F)(F)F)cccc2OS(=O)(=O)C(F)(F)F)c1-3
InChIInChI=1S/C25H19F6NO6S2/c1-32-12-11-14-5-2-7-16-21-15(13-18(32)22(14)16)6-3-8-17(21)23-19(37-39(33,34)24(26,27)28)9-4-10-20(23)38-40(35,36)25(29,30)31/h2-10,18H,11-13H2,1H3/t18-/m1/s1
InChIKeyPNFSZBQKXYOEES-GOSISDBHSA-N
MW607.55 g/mol
LogP5.56
Rot. Bonds5

About [2-[(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl]-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

[2-[(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl]-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (PubChem CID 10698929) has the molecular formula C25H19F6NO6S2 and a molecular weight of 607.55 g/mol. Its IUPAC name is [2-[(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl]-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl]-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
PubChem CID10698929
Molecular FormulaC25H19F6NO6S2
Molecular Weight607.55 g/mol
Exact Mass607.06
IUPAC Name[2-[(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl]-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESCN1CCc2cccc3c2[C@H]1Cc1cccc(-c2c(OS(=O)(=O)C(F)(F)F)cccc2OS(=O)(=O)C(F)(F)F)c1-3
InChIInChI=1S/C25H19F6NO6S2/c1-32-12-11-14-5-2-7-16-21-15(13-18(32)22(14)16)6-3-8-17(21)23-19(37-39(33,34)24(26,27)28)9-4-10-20(23)38-40(35,36)25(29,30)31/h2-10,18H,11-13H2,1H3/t18-/m1/s1
InChIKeyPNFSZBQKXYOEES-GOSISDBHSA-N
XLogP5.56
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.55
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [2-[(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl]-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl]-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl]-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (CID 10698929) is [2-[(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl]-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl]-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl]-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is CN1CCc2cccc3c2[C@H]1Cc1cccc(-c2c(OS(=O)(=O)C(F)(F)F)cccc2OS(=O)(=O)C(F)(F)F)c1-3.
What is the InChIKey of [2-[(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl]-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The InChIKey is PNFSZBQKXYOEES-GOSISDBHSA-N. The full InChI is InChI=1S/C25H19F6NO6S2/c1-32-12-11-14-5-2-7-16-21-15(13-18(32)22(14)16)6-3-8-17(21)23-19(37-39(33,34)24(26,27)28)9-4-10-20(23)38-40(35,36)25(29,30)31/h2-10,18H,11-13H2,1H3/t18-/m1/s1.
What are the key properties of [2-[(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl]-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
[2-[(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl]-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate has a molecular weight of 607.55 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl]-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 10698929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).