2-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxy-6-octoxybenzo[de]isoquinoline-1,3-dione

C22H24F3NO5S — CID 162608149

IUPAC2-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxy-6-octoxybenzo[de]isoquinoline-1,3-dione
SMILESC=S(=O)(ON1C(=O)c2cccc3c(OCCCCCCCC)ccc(c23)C1=O)C(F)(F)F
InChIInChI=1S/C22H24F3NO5S/c1-3-4-5-6-7-8-14-30-18-13-12-17-19-15(18)10-9-11-16(19)20(27)26(21(17)28)31-32(2,29)22(23,24)25/h9-13H,2-8,14H2,1H3
InChIKeyNTGAZJFHQDIZAC-UHFFFAOYSA-N
MW471.50 g/mol
LogP5.26
Rot. Bonds10

About 2-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxy-6-octoxybenzo[de]isoquinoline-1,3-dione

2-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxy-6-octoxybenzo[de]isoquinoline-1,3-dione (PubChem CID 162608149) has the molecular formula C22H24F3NO5S and a molecular weight of 471.50 g/mol. Its IUPAC name is 2-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxy-6-octoxybenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxy-6-octoxybenzo[de]isoquinoline-1,3-dione
PubChem CID162608149
Molecular FormulaC22H24F3NO5S
Molecular Weight471.50 g/mol
Exact Mass471.13
IUPAC Name2-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxy-6-octoxybenzo[de]isoquinoline-1,3-dione
SMILESC=S(=O)(ON1C(=O)c2cccc3c(OCCCCCCCC)ccc(c23)C1=O)C(F)(F)F
InChIInChI=1S/C22H24F3NO5S/c1-3-4-5-6-7-8-14-30-18-13-12-17-19-15(18)10-9-11-16(19)20(27)26(21(17)28)31-32(2,29)22(23,24)25/h9-13H,2-8,14H2,1H3
InChIKeyNTGAZJFHQDIZAC-UHFFFAOYSA-N
XLogP5.26
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.50
LogP ≤ 55.26
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(1,3-dioxo-6-tridecylbenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 139517183
(6-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 89182059
(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 167599327
(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 122533824
[6-(dibutylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 118970705
[6-(1-butoxyethyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 171051171
6-(3-aminopropoxy)-2-butylbenzo[de]isoquinoline-1,3-dione
CID 132536505
[6-[3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oxyphenoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 20594919
6-[2-(4-octoxynaphthalen-1-yl)ethynyl]-2-octylbenzo[de]isoquinoline-1,3-dione
CID 102221338
(5-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 89182061
[6-(2-methylpropyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] hexane-1-sulfonate
CID 153301258
[6-[3-(hexanoylamino)prop-1-ynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 122533848

Frequently Asked Questions

What is the IUPAC name of 2-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxy-6-octoxybenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxy-6-octoxybenzo[de]isoquinoline-1,3-dione (CID 162608149) is 2-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxy-6-octoxybenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxy-6-octoxybenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxy-6-octoxybenzo[de]isoquinoline-1,3-dione is C=S(=O)(ON1C(=O)c2cccc3c(OCCCCCCCC)ccc(c23)C1=O)C(F)(F)F.
What is the InChIKey of 2-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxy-6-octoxybenzo[de]isoquinoline-1,3-dione?
The InChIKey is NTGAZJFHQDIZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO5S/c1-3-4-5-6-7-8-14-30-18-13-12-17-19-15(18)10-9-11-16(19)20(27)26(21(17)28)31-32(2,29)22(23,24)25/h9-13H,2-8,14H2,1H3.
What are the key properties of 2-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxy-6-octoxybenzo[de]isoquinoline-1,3-dione?
2-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxy-6-octoxybenzo[de]isoquinoline-1,3-dione has a molecular weight of 471.50 g/mol, XLogP of 5.26, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxy-6-octoxybenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 162608149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).