[2-(4-methylphenyl)sulfonyloxy-1,3-dioxobenzo[de]isoquinolin-5-yl] 2-methylprop-2-enoate

C23H17NO7S — CID 176878523

IUPAC[2-(4-methylphenyl)sulfonyloxy-1,3-dioxobenzo[de]isoquinolin-5-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)c1ccc(C)cc1)C2=O
InChIInChI=1S/C23H17NO7S/c1-13(2)23(27)30-16-11-15-5-4-6-18-20(15)19(12-16)22(26)24(21(18)25)31-32(28,29)17-9-7-14(3)8-10-17/h4-12H,1H2,2-3H3
InChIKeyABXPPEXEBFNNSJ-UHFFFAOYSA-N
MW451.46 g/mol
LogP3.55
Rot. Bonds5

About [2-(4-methylphenyl)sulfonyloxy-1,3-dioxobenzo[de]isoquinolin-5-yl] 2-methylprop-2-enoate

[2-(4-methylphenyl)sulfonyloxy-1,3-dioxobenzo[de]isoquinolin-5-yl] 2-methylprop-2-enoate (PubChem CID 176878523) has the molecular formula C23H17NO7S and a molecular weight of 451.46 g/mol. Its IUPAC name is [2-(4-methylphenyl)sulfonyloxy-1,3-dioxobenzo[de]isoquinolin-5-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-(4-methylphenyl)sulfonyloxy-1,3-dioxobenzo[de]isoquinolin-5-yl] 2-methylprop-2-enoate
PubChem CID176878523
Molecular FormulaC23H17NO7S
Molecular Weight451.46 g/mol
Exact Mass451.07
IUPAC Name[2-(4-methylphenyl)sulfonyloxy-1,3-dioxobenzo[de]isoquinolin-5-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)c1ccc(C)cc1)C2=O
InChIInChI=1S/C23H17NO7S/c1-13(2)23(27)30-16-11-15-5-4-6-18-20(15)19(12-16)22(26)24(21(18)25)31-32(28,29)17-9-7-14(3)8-10-17/h4-12H,1H2,2-3H3
InChIKeyABXPPEXEBFNNSJ-UHFFFAOYSA-N
XLogP3.55
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[2-(1-bicyclo[2.2.1]heptanylmethylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-5-yl] 2-methylprop-2-enoate
CID 176878545
(5-hexyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate
CID 134358884
[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-5-yl] prop-2-enoate
CID 176878528
(4-methyl-1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate
CID 58621810
[5-(2-methylbutan-2-yloxycarbonyloxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 142376906
(1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate;(2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate
CID 87855756
[3-(1,3-dioxoisoindol-2-yl)phenyl] 2-methylprop-2-enoate
CID 3839214
[3-[3-(2-methylprop-2-enoyloxy)phenyl]sulfonylphenyl] 2-methylprop-2-enoate
CID 19360927
tert-butyl 2-[2-(1,1-difluoro-2-methoxy-2-oxoethyl)sulfonyloxy-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyhexanoate
CID 164941952
2-methyl-N-(4-methylphenyl)sulfonylprop-2-enamide;[4-[(4-methylphenyl)sulfonylsulfamoyl]phenyl] 2-methylprop-2-enoate;[4-(methylsulfonylsulfamoyl)phenyl] 2-methylprop-2-enoate
CID 161364491
(5-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 89182061
(9-anthracen-1-ylanthracen-1-yl) 2-methylprop-2-enoate
CID 155226956

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)sulfonyloxy-1,3-dioxobenzo[de]isoquinolin-5-yl] 2-methylprop-2-enoate?
The IUPAC name of [2-(4-methylphenyl)sulfonyloxy-1,3-dioxobenzo[de]isoquinolin-5-yl] 2-methylprop-2-enoate (CID 176878523) is [2-(4-methylphenyl)sulfonyloxy-1,3-dioxobenzo[de]isoquinolin-5-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-(4-methylphenyl)sulfonyloxy-1,3-dioxobenzo[de]isoquinolin-5-yl] 2-methylprop-2-enoate?
The canonical SMILES for [2-(4-methylphenyl)sulfonyloxy-1,3-dioxobenzo[de]isoquinolin-5-yl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)c1ccc(C)cc1)C2=O.
What is the InChIKey of [2-(4-methylphenyl)sulfonyloxy-1,3-dioxobenzo[de]isoquinolin-5-yl] 2-methylprop-2-enoate?
The InChIKey is ABXPPEXEBFNNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO7S/c1-13(2)23(27)30-16-11-15-5-4-6-18-20(15)19(12-16)22(26)24(21(18)25)31-32(28,29)17-9-7-14(3)8-10-17/h4-12H,1H2,2-3H3.
What are the key properties of [2-(4-methylphenyl)sulfonyloxy-1,3-dioxobenzo[de]isoquinolin-5-yl] 2-methylprop-2-enoate?
[2-(4-methylphenyl)sulfonyloxy-1,3-dioxobenzo[de]isoquinolin-5-yl] 2-methylprop-2-enoate has a molecular weight of 451.46 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)sulfonyloxy-1,3-dioxobenzo[de]isoquinolin-5-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 176878523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).