(6-tert-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-(trifluoromethyl)benzenesulfonate

C23H18F3NO5S — CID 118490612

IUPAC(6-tert-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-(trifluoromethyl)benzenesulfonate
SMILESCC(C)(C)c1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)c1ccc(C(F)(F)F)cc1)C2=O
InChIInChI=1S/C23H18F3NO5S/c1-22(2,3)18-12-11-17-19-15(18)5-4-6-16(19)20(28)27(21(17)29)32-33(30,31)14-9-7-13(8-10-14)23(24,25)26/h4-12H,1-3H3
InChIKeyJQXQMIPTQZKDBQ-UHFFFAOYSA-N
MW477.46 g/mol
LogP5.07
Rot. Bonds3

About (6-tert-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-(trifluoromethyl)benzenesulfonate

(6-tert-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-(trifluoromethyl)benzenesulfonate (PubChem CID 118490612) has the molecular formula C23H18F3NO5S and a molecular weight of 477.46 g/mol. Its IUPAC name is (6-tert-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name(6-tert-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-(trifluoromethyl)benzenesulfonate
PubChem CID118490612
Molecular FormulaC23H18F3NO5S
Molecular Weight477.46 g/mol
Exact Mass477.09
IUPAC Name(6-tert-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-(trifluoromethyl)benzenesulfonate
SMILESCC(C)(C)c1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)c1ccc(C(F)(F)F)cc1)C2=O
InChIInChI=1S/C23H18F3NO5S/c1-22(2,3)18-12-11-17-19-15(18)5-4-6-16(19)20(28)27(21(17)29)32-33(30,31)14-9-7-13(8-10-14)23(24,25)26/h4-12H,1-3H3
InChIKeyJQXQMIPTQZKDBQ-UHFFFAOYSA-N
XLogP5.07
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.46
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-tert-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of (6-tert-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-(trifluoromethyl)benzenesulfonate (CID 118490612) is (6-tert-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for (6-tert-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for (6-tert-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-(trifluoromethyl)benzenesulfonate is CC(C)(C)c1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)c1ccc(C(F)(F)F)cc1)C2=O.
What is the InChIKey of (6-tert-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-(trifluoromethyl)benzenesulfonate?
The InChIKey is JQXQMIPTQZKDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3NO5S/c1-22(2,3)18-12-11-17-19-15(18)5-4-6-16(19)20(28)27(21(17)29)32-33(30,31)14-9-7-13(8-10-14)23(24,25)26/h4-12H,1-3H3.
What are the key properties of (6-tert-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-(trifluoromethyl)benzenesulfonate?
(6-tert-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-(trifluoromethyl)benzenesulfonate has a molecular weight of 477.46 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-tert-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 118490612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).