(2,6-dimethylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carboxylate

C24H20F3NO5S — CID 87965188

IUPAC(2,6-dimethylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carboxylate
SMILESCc1cccc(C)c1OC(=O)C1c2ccccc2N(C)c2cccc(OS(=O)(=O)C(F)(F)F)c21
InChIInChI=1S/C24H20F3NO5S/c1-14-8-6-9-15(2)22(14)32-23(29)20-16-10-4-5-11-17(16)28(3)18-12-7-13-19(21(18)20)33-34(30,31)24(25,26)27/h4-13,20H,1-3H3
InChIKeyDTYFVBXOJWATJQ-UHFFFAOYSA-N
MW491.49 g/mol
LogP5.35
Rot. Bonds4

About (2,6-dimethylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carboxylate

(2,6-dimethylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carboxylate (PubChem CID 87965188) has the molecular formula C24H20F3NO5S and a molecular weight of 491.49 g/mol. Its IUPAC name is (2,6-dimethylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carboxylate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carboxylate
PubChem CID87965188
Molecular FormulaC24H20F3NO5S
Molecular Weight491.49 g/mol
Exact Mass491.10
IUPAC Name(2,6-dimethylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carboxylate
SMILESCc1cccc(C)c1OC(=O)C1c2ccccc2N(C)c2cccc(OS(=O)(=O)C(F)(F)F)c21
InChIInChI=1S/C24H20F3NO5S/c1-14-8-6-9-15(2)22(14)32-23(29)20-16-10-4-5-11-17(16)28(3)18-12-7-13-19(21(18)20)33-34(30,31)24(25,26)27/h4-13,20H,1-3H3
InChIKeyDTYFVBXOJWATJQ-UHFFFAOYSA-N
XLogP5.35
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.49
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'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 (2,6-dimethylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carboxylate?
The IUPAC name of (2,6-dimethylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carboxylate (CID 87965188) is (2,6-dimethylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carboxylate.
What is the SMILES notation for (2,6-dimethylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carboxylate?
The canonical SMILES for (2,6-dimethylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carboxylate is Cc1cccc(C)c1OC(=O)C1c2ccccc2N(C)c2cccc(OS(=O)(=O)C(F)(F)F)c21.
What is the InChIKey of (2,6-dimethylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carboxylate?
The InChIKey is DTYFVBXOJWATJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO5S/c1-14-8-6-9-15(2)22(14)32-23(29)20-16-10-4-5-11-17(16)28(3)18-12-7-13-19(21(18)20)33-34(30,31)24(25,26)27/h4-13,20H,1-3H3.
What are the key properties of (2,6-dimethylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carboxylate?
(2,6-dimethylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carboxylate has a molecular weight of 491.49 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carboxylate is sourced from PubChem (CID 87965188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).