[5-(2-methylbutan-2-yloxycarbonyloxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

C19H16F3NO8S — CID 142376906

IUPAC[5-(2-methylbutan-2-yloxycarbonyloxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESCCC(C)(C)OC(=O)Oc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C19H16F3NO8S/c1-4-18(2,3)30-17(26)29-11-8-10-6-5-7-12-14(10)13(9-11)16(25)23(15(12)24)31-32(27,28)19(20,21)22/h5-9H,4H2,1-3H3
InChIKeyOLHUTFDXDUHTCV-UHFFFAOYSA-N
MW475.40 g/mol
LogP3.92
Rot. Bonds5

About [5-(2-methylbutan-2-yloxycarbonyloxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

[5-(2-methylbutan-2-yloxycarbonyloxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (PubChem CID 142376906) has the molecular formula C19H16F3NO8S and a molecular weight of 475.40 g/mol. Its IUPAC name is [5-(2-methylbutan-2-yloxycarbonyloxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-(2-methylbutan-2-yloxycarbonyloxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
PubChem CID142376906
Molecular FormulaC19H16F3NO8S
Molecular Weight475.40 g/mol
Exact Mass475.05
IUPAC Name[5-(2-methylbutan-2-yloxycarbonyloxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESCCC(C)(C)OC(=O)Oc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C19H16F3NO8S/c1-4-18(2,3)30-17(26)29-11-8-10-6-5-7-12-14(10)13(9-11)16(25)23(15(12)24)31-32(27,28)19(20,21)22/h5-9H,4H2,1-3H3
InChIKeyOLHUTFDXDUHTCV-UHFFFAOYSA-N
XLogP3.92
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.40
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [5-(2-methylbutan-2-yloxycarbonyloxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-5-yl] prop-2-enoate
CID 176878528
(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 138457047
(5-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 89182061
tert-butyl 2-[2-(1,1-difluoro-2-methoxy-2-oxoethyl)sulfonyloxy-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyhexanoate
CID 164941952
[5-(3-methylhex-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 153316626
(1,3-dioxo-5H-benzo[de]isoquinolin-5-id-2-yl) trifluoromethanesulfonate;ethoxyethane;uranium(2+)
CID 162573766
4-[1-[1-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-5-yl]triazol-4-yl]-2-methylpropan-2-yl]oxy-2,2-dimethylbutanoic acid
CID 146346739
(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 167599327
[2-(4-methylphenyl)sulfonyloxy-1,3-dioxobenzo[de]isoquinolin-5-yl] 2-methylprop-2-enoate
CID 176878523
[6-[3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oxyphenoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 20594919
5-propoxy-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione
CID 129270765
(1,3-dioxobenzo[de]isoquinolin-2-yl) 1-fluoro-1-naphthalen-1-ylbutane-1-sulfonate
CID 175148952

Frequently Asked Questions

What is the IUPAC name of [5-(2-methylbutan-2-yloxycarbonyloxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [5-(2-methylbutan-2-yloxycarbonyloxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (CID 142376906) is [5-(2-methylbutan-2-yloxycarbonyloxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-(2-methylbutan-2-yloxycarbonyloxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-(2-methylbutan-2-yloxycarbonyloxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is CCC(C)(C)OC(=O)Oc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O.
What is the InChIKey of [5-(2-methylbutan-2-yloxycarbonyloxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The InChIKey is OLHUTFDXDUHTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO8S/c1-4-18(2,3)30-17(26)29-11-8-10-6-5-7-12-14(10)13(9-11)16(25)23(15(12)24)31-32(27,28)19(20,21)22/h5-9H,4H2,1-3H3.
What are the key properties of [5-(2-methylbutan-2-yloxycarbonyloxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
[5-(2-methylbutan-2-yloxycarbonyloxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate has a molecular weight of 475.40 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-methylbutan-2-yloxycarbonyloxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 142376906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).