[5-(2-ethoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[6-[2-(ethoxymethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[5-(2-hydroxyethylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[6-(2-hydroxyethylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

C65H50F12N4O27S6 — CID 163619346

IUPAC[5-(2-ethoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[6-[2-(ethoxymethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[5-(2-hydroxyethylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[6-(2-hydroxyethylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESCCOCCOc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O.CCOCOCCOc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O.O=C1c2cccc3c(SCCO)ccc(c23)C(=O)N1OS(=O)(=O)C(F)(F)F.O=C1c2cccc3cc(SCCO)cc(c23)C(=O)N1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H16F3NO8S.C17H14F3NO7S.2C15H10F3NO6S2/c1-2-27-10-28-8-9-29-14-7-6-13-15-11(14)4-3-5-12(15)16(23)22(17(13)24)30-31(25,26)18(19,20)21;1-2-26-6-7-27-11-8-10-4-3-5-12-14(10)13(9-11)16(23)21(15(12)22)28-29(24,25)17(18,19)20;16-15(17,18)27(23,24)25-19-13(21)10-3-1-2-8-6-9(26-5-4-20)7-11(12(8)10)14(19)22;16-15(17,18)27(23,24)25-19-13(21)9-3-1-2-8-11(26-7-6-20)5-4-10(12(8)9)14(19)22/h3-7H,2,8-10H2,1H3;3-5,8-9H,2,6-7H2,1H3;1-3,6-7,20H,4-5H2;1-5,20H,6-7H2
InChIKeyHMTVOQXBNAKMRK-UHFFFAOYSA-N
MW1739.49 g/mol
LogP9.84
Rot. Bonds26

About [5-(2-ethoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[6-[2-(ethoxymethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[5-(2-hydroxyethylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[6-(2-hydroxyethylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

[5-(2-ethoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[6-[2-(ethoxymethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[5-(2-hydroxyethylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[6-(2-hydroxyethylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (PubChem CID 163619346) has the molecular formula C65H50F12N4O27S6 and a molecular weight of 1739.49 g/mol. Its IUPAC name is [5-(2-ethoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[6-[2-(ethoxymethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[5-(2-hydroxyethylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[6-(2-hydroxyethylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-(2-ethoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[6-[2-(ethoxymethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[5-(2-hydroxyethylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[6-(2-hydroxyethylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
PubChem CID163619346
Molecular FormulaC65H50F12N4O27S6
Molecular Weight1739.49 g/mol
Exact Mass1738.08
IUPAC Name[5-(2-ethoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[6-[2-(ethoxymethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[5-(2-hydroxyethylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[6-(2-hydroxyethylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESCCOCCOc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O.CCOCOCCOc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O.O=C1c2cccc3c(SCCO)ccc(c23)C(=O)N1OS(=O)(=O)C(F)(F)F.O=C1c2cccc3cc(SCCO)cc(c23)C(=O)N1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H16F3NO8S.C17H14F3NO7S.2C15H10F3NO6S2/c1-2-27-10-28-8-9-29-14-7-6-13-15-11(14)4-3-5-12(15)16(23)22(17(13)24)30-31(25,26)18(19,20)21;1-2-26-6-7-27-11-8-10-4-3-5-12-14(10)13(9-11)16(23)21(15(12)22)28-29(24,25)17(18,19)20;16-15(17,18)27(23,24)25-19-13(21)10-3-1-2-8-6-9(26-5-4-20)7-11(12(8)10)14(19)22;16-15(17,18)27(23,24)25-19-13(21)9-3-1-2-8-11(26-7-6-20)5-4-10(12(8)9)14(19)22/h3-7H,2,8-10H2,1H3;3-5,8-9H,2,6-7H2,1H3;1-3,6-7,20H,4-5H2;1-5,20H,6-7H2
InChIKeyHMTVOQXBNAKMRK-UHFFFAOYSA-N
XLogP9.84
TPSA409.61 Ų
H-Bond Donors2
H-Bond Acceptors29
Rotatable Bonds26
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001739.49
LogP ≤ 59.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [5-(2-ethoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[6-[2-(ethoxymethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[5-(2-hydroxyethylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[6-(2-hydroxyethylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-(2-ethoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[6-[2-(ethoxymethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[5-(2-hydroxyethylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[6-(2-hydroxyethylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [5-(2-ethoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[6-[2-(ethoxymethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[5-(2-hydroxyethylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[6-(2-hydroxyethylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (CID 163619346) is [5-(2-ethoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[6-[2-(ethoxymethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[5-(2-hydroxyethylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[6-(2-hydroxyethylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-(2-ethoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[6-[2-(ethoxymethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[5-(2-hydroxyethylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[6-(2-hydroxyethylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-(2-ethoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[6-[2-(ethoxymethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[5-(2-hydroxyethylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[6-(2-hydroxyethylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is CCOCCOc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O.CCOCOCCOc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O.O=C1c2cccc3c(SCCO)ccc(c23)C(=O)N1OS(=O)(=O)C(F)(F)F.O=C1c2cccc3cc(SCCO)cc(c23)C(=O)N1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [5-(2-ethoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[6-[2-(ethoxymethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[5-(2-hydroxyethylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[6-(2-hydroxyethylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The InChIKey is HMTVOQXBNAKMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO8S.C17H14F3NO7S.2C15H10F3NO6S2/c1-2-27-10-28-8-9-29-14-7-6-13-15-11(14)4-3-5-12(15)16(23)22(17(13)24)30-31(25,26)18(19,20)21;1-2-26-6-7-27-11-8-10-4-3-5-12-14(10)13(9-11)16(23)21(15(12)22)28-29(24,25)17(18,19)20;16-15(17,18)27(23,24)25-19-13(21)10-3-1-2-8-6-9(26-5-4-20)7-11(12(8)10)14(19)22;16-15(17,18)27(23,24)25-19-13(21)9-3-1-2-8-11(26-7-6-20)5-4-10(12(8)9)14(19)22/h3-7H,2,8-10H2,1H3;3-5,8-9H,2,6-7H2,1H3;1-3,6-7,20H,4-5H2;1-5,20H,6-7H2.
What are the key properties of [5-(2-ethoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[6-[2-(ethoxymethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[5-(2-hydroxyethylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[6-(2-hydroxyethylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
[5-(2-ethoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[6-[2-(ethoxymethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[5-(2-hydroxyethylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[6-(2-hydroxyethylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate has a molecular weight of 1739.49 g/mol, XLogP of 9.84, 26 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-ethoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[6-[2-(ethoxymethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[5-(2-hydroxyethylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[6-(2-hydroxyethylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 163619346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).