[6-(2-methylpropyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] hexane-1-sulfonate

C22H27NO5S — CID 153301258

IUPAC[6-(2-methylpropyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] hexane-1-sulfonate
SMILESCCCCCCS(=O)(=O)ON1C(=O)c2cccc3c(CC(C)C)ccc(c23)C1=O
InChIInChI=1S/C22H27NO5S/c1-4-5-6-7-13-29(26,27)28-23-21(24)18-10-8-9-17-16(14-15(2)3)11-12-19(20(17)18)22(23)25/h8-12,15H,4-7,13-14H2,1-3H3
InChIKeyNMTUHTGDYHJUEI-UHFFFAOYSA-N
MW417.53 g/mol
LogP4.48
Rot. Bonds9

About [6-(2-methylpropyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] hexane-1-sulfonate

[6-(2-methylpropyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] hexane-1-sulfonate (PubChem CID 153301258) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is [6-(2-methylpropyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] hexane-1-sulfonate.

Molecular Properties

Compound Name[6-(2-methylpropyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] hexane-1-sulfonate
PubChem CID153301258
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Name[6-(2-methylpropyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] hexane-1-sulfonate
SMILESCCCCCCS(=O)(=O)ON1C(=O)c2cccc3c(CC(C)C)ccc(c23)C1=O
InChIInChI=1S/C22H27NO5S/c1-4-5-6-7-13-29(26,27)28-23-21(24)18-10-8-9-17-16(14-15(2)3)11-12-19(20(17)18)22(23)25/h8-12,15H,4-7,13-14H2,1-3H3
InChIKeyNMTUHTGDYHJUEI-UHFFFAOYSA-N
XLogP4.48
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.48
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'}

Analyze [6-(2-methylpropyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] hexane-1-sulfonate with MolForge

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Related Compounds

(1,3-dioxoisoindol-2-yl) pentane-1-sulfonate
CID 88740018
(1,3-dioxo-6-tridecylbenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 139517183
(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 118490608
(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 167599327
(6-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 89182059
(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 122533824
2-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxy-6-octoxybenzo[de]isoquinoline-1,3-dione
CID 162608149
(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) bicyclo[2.2.1]heptane-2-sulfonate
CID 118490597
[6-(1-butoxyethyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 171051171
(1,3-dioxo-6-propylsulfanylbenzo[de]isoquinolin-2-yl) methanesulfonate
CID 118968509
[5-(2-butylsulfonyloxy-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl] butane-1-sulfonate
CID 87581879
(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 3-(trifluoromethyl)benzenesulfonate
CID 122533822

Frequently Asked Questions

What is the IUPAC name of [6-(2-methylpropyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] hexane-1-sulfonate?
The IUPAC name of [6-(2-methylpropyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] hexane-1-sulfonate (CID 153301258) is [6-(2-methylpropyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] hexane-1-sulfonate.
What is the SMILES notation for [6-(2-methylpropyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] hexane-1-sulfonate?
The canonical SMILES for [6-(2-methylpropyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] hexane-1-sulfonate is CCCCCCS(=O)(=O)ON1C(=O)c2cccc3c(CC(C)C)ccc(c23)C1=O.
What is the InChIKey of [6-(2-methylpropyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] hexane-1-sulfonate?
The InChIKey is NMTUHTGDYHJUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-4-5-6-7-13-29(26,27)28-23-21(24)18-10-8-9-17-16(14-15(2)3)11-12-19(20(17)18)22(23)25/h8-12,15H,4-7,13-14H2,1-3H3.
What are the key properties of [6-(2-methylpropyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] hexane-1-sulfonate?
[6-(2-methylpropyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] hexane-1-sulfonate has a molecular weight of 417.53 g/mol, XLogP of 4.48, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-methylpropyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] hexane-1-sulfonate is sourced from PubChem (CID 153301258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).