(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate

C21H18F3NO5S — CID 122533824

IUPAC(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
SMILESCCCCCCC#Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C21H18F3NO5S/c1-2-3-4-5-6-7-9-14-12-13-17-18-15(14)10-8-11-16(18)19(26)25(20(17)27)30-31(28,29)21(22,23)24/h8,10-13H,2-6H2,1H3
InChIKeyQYXNQGWCDXWQJK-UHFFFAOYSA-N
MW453.44 g/mol
LogP4.54
Rot. Bonds6

About (6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate

(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate (PubChem CID 122533824) has the molecular formula C21H18F3NO5S and a molecular weight of 453.44 g/mol. Its IUPAC name is (6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
PubChem CID122533824
Molecular FormulaC21H18F3NO5S
Molecular Weight453.44 g/mol
Exact Mass453.09
IUPAC Name(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
SMILESCCCCCCC#Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C21H18F3NO5S/c1-2-3-4-5-6-7-9-14-12-13-17-18-15(14)10-8-11-16(18)19(26)25(20(17)27)30-31(28,29)21(22,23)24/h8,10-13H,2-6H2,1H3
InChIKeyQYXNQGWCDXWQJK-UHFFFAOYSA-N
XLogP4.54
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1,3-dioxo-6-(4-propoxybut-1-ynyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 122642327
[6-[3-(hexanoylamino)prop-1-ynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 122533848
(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 3-(trifluoromethyl)benzenesulfonate
CID 122533822
(1,3-dioxo-6-tridecylbenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 139517183
CID 161424204
CID 161424204
(6-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 89182059
buta-1,3-diene;ethane;formaldehyde;(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [3-(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate
CID 172563386
6-hex-1-ynyl-2-hydroxybenzo[de]isoquinoline-1,3-dione
CID 122533858
[6-(dibutylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 118970705
[6-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 145156641
(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 167599327
3-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-6-yl]prop-2-ynyl butanoate;3-[2-(1,1,2,2,3,3,4,4-octafluoropentylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-6-yl]prop-2-ynyl hexanoate
CID 160906990

Frequently Asked Questions

What is the IUPAC name of (6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
The IUPAC name of (6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate (CID 122533824) is (6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate is CCCCCCC#Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O.
What is the InChIKey of (6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
The InChIKey is QYXNQGWCDXWQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO5S/c1-2-3-4-5-6-7-9-14-12-13-17-18-15(14)10-8-11-16(18)19(26)25(20(17)27)30-31(28,29)21(22,23)24/h8,10-13H,2-6H2,1H3.
What are the key properties of (6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate has a molecular weight of 453.44 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 122533824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).