(1-hydroxy-8-oct-1-ynyl-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate

C21H20F3NO5S — CID 145156631

IUPAC(1-hydroxy-8-oct-1-ynyl-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
SMILESCCCCCCC#Cc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)F)C2O
InChIInChI=1S/C21H20F3NO5S/c1-2-3-4-5-6-7-9-14-12-15-10-8-11-16-18(15)17(13-14)20(27)25(19(16)26)30-31(28,29)21(22,23)24/h8,10-13,20,27H,2-6H2,1H3
InChIKeySSNZLLQJIVFUPJ-UHFFFAOYSA-N
MW455.45 g/mol
LogP4.39
Rot. Bonds6

About (1-hydroxy-8-oct-1-ynyl-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate

(1-hydroxy-8-oct-1-ynyl-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate (PubChem CID 145156631) has the molecular formula C21H20F3NO5S and a molecular weight of 455.45 g/mol. Its IUPAC name is (1-hydroxy-8-oct-1-ynyl-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-hydroxy-8-oct-1-ynyl-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
PubChem CID145156631
Molecular FormulaC21H20F3NO5S
Molecular Weight455.45 g/mol
Exact Mass455.10
IUPAC Name(1-hydroxy-8-oct-1-ynyl-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
SMILESCCCCCCC#Cc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)F)C2O
InChIInChI=1S/C21H20F3NO5S/c1-2-3-4-5-6-7-9-14-12-15-10-8-11-16-18(15)17(13-14)20(27)25(19(16)26)30-31(28,29)21(22,23)24/h8,10-13,20,27H,2-6H2,1H3
InChIKeySSNZLLQJIVFUPJ-UHFFFAOYSA-N
XLogP4.39
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) (2,3,4,5,6-pentafluorophenyl) sulfite
CID 20693856
(1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 91178784
[1-hydroxy-3-oxo-6-(2-phenylethynyl)-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 126641500
[6-(3-Hydroxy-3-piperidin-1-ylprop-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 129270421
[(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
[9-(2-ethylhexyl)-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 134188642
(1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) 2,3,5,6-tetrafluoro-4-(propylcarbamoyl)benzenesulfonate
CID 139473465
(5,12,13-Trihydroxy-7,14-dioxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl) 1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonate
CID 143852318
(7-butan-2-yl-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 144635683
5-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxy-1H-benzo[de]isoquinolin-1-olate
CID 145155608

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-8-oct-1-ynyl-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
The IUPAC name of (1-hydroxy-8-oct-1-ynyl-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate (CID 145156631) is (1-hydroxy-8-oct-1-ynyl-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-hydroxy-8-oct-1-ynyl-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-hydroxy-8-oct-1-ynyl-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate is CCCCCCC#Cc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)F)C2O.
What is the InChIKey of (1-hydroxy-8-oct-1-ynyl-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
The InChIKey is SSNZLLQJIVFUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO5S/c1-2-3-4-5-6-7-9-14-12-15-10-8-11-16-18(15)17(13-14)20(27)25(19(16)26)30-31(28,29)21(22,23)24/h8,10-13,20,27H,2-6H2,1H3.
What are the key properties of (1-hydroxy-8-oct-1-ynyl-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
(1-hydroxy-8-oct-1-ynyl-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate has a molecular weight of 455.45 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-8-oct-1-ynyl-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 145156631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).