5-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxy-1H-benzo[de]isoquinolin-1-olate

C23H19F3NO5S- — CID 145155608

IUPAC5-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxy-1H-benzo[de]isoquinolin-1-olate
SMILESCC(C)(C)c1cc2c3c(cccc3c1)C([O-])N(OS(=O)(=O)c1ccc(C(F)(F)F)cc1)C2=O
InChIInChI=1S/C23H19F3NO5S/c1-22(2,3)15-11-13-5-4-6-17-19(13)18(12-15)21(29)27(20(17)28)32-33(30,31)16-9-7-14(8-10-16)23(24,25)26/h4-12,20H,1-3H3/q-1
InChIKeyCZDLJBSAMUYWSC-UHFFFAOYSA-N
MW478.47 g/mol
LogP4.29
Rot. Bonds3

About 5-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxy-1H-benzo[de]isoquinolin-1-olate

5-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxy-1H-benzo[de]isoquinolin-1-olate (PubChem CID 145155608) has the molecular formula C23H19F3NO5S- and a molecular weight of 478.47 g/mol. Its IUPAC name is 5-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxy-1H-benzo[de]isoquinolin-1-olate.

Molecular Properties

Compound Name5-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxy-1H-benzo[de]isoquinolin-1-olate
PubChem CID145155608
Molecular FormulaC23H19F3NO5S-
Molecular Weight478.47 g/mol
Exact Mass478.09
IUPAC Name5-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxy-1H-benzo[de]isoquinolin-1-olate
SMILESCC(C)(C)c1cc2c3c(cccc3c1)C([O-])N(OS(=O)(=O)c1ccc(C(F)(F)F)cc1)C2=O
InChIInChI=1S/C23H19F3NO5S/c1-22(2,3)15-11-13-5-4-6-17-19(13)18(12-15)21(29)27(20(17)28)32-33(30,31)16-9-7-14(8-10-16)23(24,25)26/h4-12,20H,1-3H3/q-1
InChIKeyCZDLJBSAMUYWSC-UHFFFAOYSA-N
XLogP4.29
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4,4-difluoro-1-oxo-3H-isoquinolin-2-id-3-yl) 4-methylbenzenesulfonate;rhodium
CID 162401865
(1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 91178784
[6-(2-Ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-(trifluoromethyl)benzenesulfonate
CID 118423024
(6-Tert-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-(trifluoromethyl)benzenesulfonate
CID 118490612
(6-Butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-(trifluoromethyl)benzenesulfonate
CID 118490614
[1-hydroxy-3-oxo-6-(2-phenylethynyl)-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 126641500
[(1R)-6-(3-butoxyprop-1-ynyl)-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 130235503
(5-butyl-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) 3,5-bis(trifluoromethyl)benzenesulfonate
CID 134188464
[1-hydroxy-8-(2-methylpropyl)-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 134188543
(5-Tert-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-(trifluoromethyl)benzenesulfonate
CID 134188546
[9-(2-ethylhexyl)-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 134188642
[5-(2-Ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-(trifluoromethyl)benzenesulfonate
CID 134358879

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxy-1H-benzo[de]isoquinolin-1-olate?
The IUPAC name of 5-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxy-1H-benzo[de]isoquinolin-1-olate (CID 145155608) is 5-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxy-1H-benzo[de]isoquinolin-1-olate.
What is the SMILES notation for 5-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxy-1H-benzo[de]isoquinolin-1-olate?
The canonical SMILES for 5-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxy-1H-benzo[de]isoquinolin-1-olate is CC(C)(C)c1cc2c3c(cccc3c1)C([O-])N(OS(=O)(=O)c1ccc(C(F)(F)F)cc1)C2=O.
What is the InChIKey of 5-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxy-1H-benzo[de]isoquinolin-1-olate?
The InChIKey is CZDLJBSAMUYWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3NO5S/c1-22(2,3)15-11-13-5-4-6-17-19(13)18(12-15)21(29)27(20(17)28)32-33(30,31)16-9-7-14(8-10-16)23(24,25)26/h4-12,20H,1-3H3/q-1.
What are the key properties of 5-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxy-1H-benzo[de]isoquinolin-1-olate?
5-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxy-1H-benzo[de]isoquinolin-1-olate has a molecular weight of 478.47 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxy-1H-benzo[de]isoquinolin-1-olate is sourced from PubChem (CID 145155608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).