(4-methyl-1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate

C16H13NO5S — CID 58621810

IUPAC(4-methyl-1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON2C(=O)c3cccc(C)c3C2=O)cc1
InChIInChI=1S/C16H13NO5S/c1-10-6-8-12(9-7-10)23(20,21)22-17-15(18)13-5-3-4-11(2)14(13)16(17)19/h3-9H,1-2H3
InChIKeyAOAALKWPHXZIJR-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.22
Rot. Bonds3

About (4-methyl-1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate

(4-methyl-1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate (PubChem CID 58621810) has the molecular formula C16H13NO5S and a molecular weight of 331.35 g/mol. Its IUPAC name is (4-methyl-1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4-methyl-1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate
PubChem CID58621810
Molecular FormulaC16H13NO5S
Molecular Weight331.35 g/mol
Exact Mass331.05
IUPAC Name(4-methyl-1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON2C(=O)c3cccc(C)c3C2=O)cc1
InChIInChI=1S/C16H13NO5S/c1-10-6-8-12(9-7-10)23(20,21)22-17-15(18)13-5-3-4-11(2)14(13)16(17)19/h3-9H,1-2H3
InChIKeyAOAALKWPHXZIJR-UHFFFAOYSA-N
XLogP2.22
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate;(2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate
CID 87855756
(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate
CID 20510480
(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) 4-methylbenzenesulfonate
CID 87853838
[2-[3-methyl-2-[2-(4-methylphenyl)sulfonyloxyphenyl]phenyl]phenyl] 4-methylbenzenesulfonate
CID 22572312
(5-hexyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate
CID 134358884
[2-(4-methylphenyl)sulfonyloxy-1,3-dioxobenzo[de]isoquinolin-5-yl] 2-methylprop-2-enoate
CID 176878523
(1,3-dioxoisoindol-2-yl) 4-decylbenzenesulfonate
CID 139975695
(3,4-dimethyl-2,5-dioxopyrrol-1-yl) 4-fluorobenzenesulfonate
CID 20671175
2-[4-(4-methylphenyl)sulfonylphenoxy]isoindole-1,3-dione
CID 10500776
(1,3-dioxoisoindol-2-yl) 4-fluoro-2-methylbenzenesulfonate
CID 2133641
[4-[1,3-dioxo-2-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyisoindol-4-yl]oxy-1,3-dioxoisoindol-2-yl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 141069201
[(2R)-2-(1,3-dioxoisoindol-2-yl)propyl] 4-methylbenzenesulfonate
CID 13477642

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate?
The IUPAC name of (4-methyl-1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate (CID 58621810) is (4-methyl-1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (4-methyl-1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (4-methyl-1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ON2C(=O)c3cccc(C)c3C2=O)cc1.
What is the InChIKey of (4-methyl-1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate?
The InChIKey is AOAALKWPHXZIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5S/c1-10-6-8-12(9-7-10)23(20,21)22-17-15(18)13-5-3-4-11(2)14(13)16(17)19/h3-9H,1-2H3.
What are the key properties of (4-methyl-1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate?
(4-methyl-1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate has a molecular weight of 331.35 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 58621810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).