(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate

C30H20F6N2O10S2 — CID 167599327

IUPAC(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
SMILESCCCCc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O.O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H14F3NO5S.C13H6F3NO5S/c1-2-3-5-10-8-9-13-14-11(10)6-4-7-12(14)15(22)21(16(13)23)26-27(24,25)17(18,19)20;14-13(15,16)23(20,21)22-17-11(18)8-5-1-3-7-4-2-6-9(10(7)8)12(17)19/h4,6-9H,2-3,5H2,1H3;1-6H
InChIKeyJMXFKXNFCZONES-UHFFFAOYSA-N
MW746.62 g/mol
LogP5.78
Rot. Bonds7

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

(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate (PubChem CID 167599327) has the molecular formula C30H20F6N2O10S2 and a molecular weight of 746.62 g/mol. Its IUPAC name is (6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
PubChem CID167599327
Molecular FormulaC30H20F6N2O10S2
Molecular Weight746.62 g/mol
Exact Mass746.05
IUPAC Name(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
SMILESCCCCc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O.O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H14F3NO5S.C13H6F3NO5S/c1-2-3-5-10-8-9-13-14-11(10)6-4-7-12(14)15(22)21(16(13)23)26-27(24,25)17(18,19)20;14-13(15,16)23(20,21)22-17-11(18)8-5-1-3-7-4-2-6-9(10(7)8)12(17)19/h4,6-9H,2-3,5H2,1H3;1-6H
InChIKeyJMXFKXNFCZONES-UHFFFAOYSA-N
XLogP5.78
TPSA161.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.62
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(1,3-dioxo-6-tridecylbenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 139517183
(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;methane;phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium
CID 159428376
[6-(dibutylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 118970705
(6-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 89182059
[6-(1-butoxyethyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 171051171
(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 122533824
(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) bicyclo[2.2.1]heptane-2-sulfonate
CID 118490597
(5-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 89182061
(1,3-dioxobenzo[de]isoquinolin-2-yl) 1-fluoro-1-naphthalen-1-ylbutane-1-sulfonate
CID 175148952
(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 118490608
[1,3-dioxo-6-(1-propan-2-yloxybutyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 171051159
[6-[3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oxyphenoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 20594919

Frequently Asked Questions

What is the IUPAC name of (6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
The IUPAC name of (6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate (CID 167599327) is (6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate is CCCCc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O.O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
The InChIKey is JMXFKXNFCZONES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO5S.C13H6F3NO5S/c1-2-3-5-10-8-9-13-14-11(10)6-4-7-12(14)15(22)21(16(13)23)26-27(24,25)17(18,19)20;14-13(15,16)23(20,21)22-17-11(18)8-5-1-3-7-4-2-6-9(10(7)8)12(17)19/h4,6-9H,2-3,5H2,1H3;1-6H.
What are the key properties of (6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate has a molecular weight of 746.62 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 167599327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).