(5-hexyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate

C25H25NO5S — CID 134358884

IUPAC(5-hexyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate
SMILESCCCCCCc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)c1ccc(C)cc1)C2=O
InChIInChI=1S/C25H25NO5S/c1-3-4-5-6-8-18-15-19-9-7-10-21-23(19)22(16-18)25(28)26(24(21)27)31-32(29,30)20-13-11-17(2)12-14-20/h7,9-16H,3-6,8H2,1-2H3
InChIKeyNWINCGGVWUTVGI-UHFFFAOYSA-N
MW451.54 g/mol
LogP5.19
Rot. Bonds8

About (5-hexyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate

(5-hexyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate (PubChem CID 134358884) has the molecular formula C25H25NO5S and a molecular weight of 451.54 g/mol. Its IUPAC name is (5-hexyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(5-hexyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate
PubChem CID134358884
Molecular FormulaC25H25NO5S
Molecular Weight451.54 g/mol
Exact Mass451.15
IUPAC Name(5-hexyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate
SMILESCCCCCCc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)c1ccc(C)cc1)C2=O
InChIInChI=1S/C25H25NO5S/c1-3-4-5-6-8-18-15-19-9-7-10-21-23(19)22(16-18)25(28)26(24(21)27)31-32(29,30)20-13-11-17(2)12-14-20/h7,9-16H,3-6,8H2,1-2H3
InChIKeyNWINCGGVWUTVGI-UHFFFAOYSA-N
XLogP5.19
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.54
LogP ≤ 55.19
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'}

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Related Compounds

(1,3-dioxoisoindol-2-yl) 4-decylbenzenesulfonate
CID 139975695
(5-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 89182061
[2-(4-methylphenyl)sulfonyloxy-1,3-dioxobenzo[de]isoquinolin-5-yl] 2-methylprop-2-enoate
CID 176878523
(4-methyl-1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate
CID 58621810
(1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate;(2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate
CID 87855756
(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) 4-methylbenzenesulfonate
CID 87853838
(3,4-dihexyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate
CID 58836407
(1,3-dioxo-6-tridecylbenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 139517183
(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 167599327
potassium 6,8-dihexylnaphthalene-1-sulfonate
CID 101322564
potassium 3,8-di(tridecyl)naphthalene-1-sulfonate
CID 101322702
barium(2+);bis(3,8-di(heptadecyl)naphthalene-1-sulfonate)
CID 101319319

Frequently Asked Questions

What is the IUPAC name of (5-hexyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate?
The IUPAC name of (5-hexyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate (CID 134358884) is (5-hexyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (5-hexyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (5-hexyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate is CCCCCCc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)c1ccc(C)cc1)C2=O.
What is the InChIKey of (5-hexyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate?
The InChIKey is NWINCGGVWUTVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5S/c1-3-4-5-6-8-18-15-19-9-7-10-21-23(19)22(16-18)25(28)26(24(21)27)31-32(29,30)20-13-11-17(2)12-14-20/h7,9-16H,3-6,8H2,1-2H3.
What are the key properties of (5-hexyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate?
(5-hexyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate has a molecular weight of 451.54 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hexyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 134358884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).