(1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate;(2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate

C26H22N2O10S2 — CID 87855756

IUPAC(1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate;(2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON2C(=O)CCC2=O)cc1.Cc1ccc(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C15H11NO5S.C11H11NO5S/c1-10-6-8-11(9-7-10)22(19,20)21-16-14(17)12-4-2-3-5-13(12)15(16)18;1-8-2-4-9(5-3-8)18(15,16)17-12-10(13)6-7-11(12)14/h2-9H,1H3;2-5H,6-7H2,1H3
InChIKeyQZKKVXRHRXJNOS-UHFFFAOYSA-N
MW586.60 g/mol
LogP2.68
Rot. Bonds6

About (1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate;(2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate

(1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate;(2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate (PubChem CID 87855756) has the molecular formula C26H22N2O10S2 and a molecular weight of 586.60 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate;(2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate;(2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate
PubChem CID87855756
Molecular FormulaC26H22N2O10S2
Molecular Weight586.60 g/mol
Exact Mass586.07
IUPAC Name(1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate;(2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON2C(=O)CCC2=O)cc1.Cc1ccc(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C15H11NO5S.C11H11NO5S/c1-10-6-8-11(9-7-10)22(19,20)21-16-14(17)12-4-2-3-5-13(12)15(16)18;1-8-2-4-9(5-3-8)18(15,16)17-12-10(13)6-7-11(12)14/h2-9H,1H3;2-5H,6-7H2,1H3
InChIKeyQZKKVXRHRXJNOS-UHFFFAOYSA-N
XLogP2.68
TPSA161.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.60
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(4-methyl-1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate
CID 58621810
(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) 4-methylbenzenesulfonate
CID 87853838
(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate
CID 20510480
(2,5-dioxopyrrolidin-1-yl) 4-(benzenesulfonyloxy)benzenesulfonate
CID 139968026
(1,3-dioxoisoindol-2-yl) 4-decylbenzenesulfonate
CID 139975695
2-[4-(4-methylphenyl)sulfonylphenoxy]isoindole-1,3-dione
CID 10500776
[(2R)-2-(1,3-dioxoisoindol-2-yl)propyl] 4-methylbenzenesulfonate
CID 13477642
(3,4-dimethyl-2,5-dioxopyrrol-1-yl) 4-fluorobenzenesulfonate
CID 20671175
(1,3-dioxoisoindol-2-yl) 2-methyl-5-nitrobenzenesulfonate
CID 2197324
(2-oxo-1-pyridinyl) 4-methylbenzenesulfonate
CID 19099974
(5-hexyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate
CID 134358884
(2,5-dioxopyrrolidin-1-yl) (2R)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 89371565

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate;(2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate;(2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate (CID 87855756) is (1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate;(2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate;(2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate;(2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ON2C(=O)CCC2=O)cc1.Cc1ccc(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate;(2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate?
The InChIKey is QZKKVXRHRXJNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO5S.C11H11NO5S/c1-10-6-8-11(9-7-10)22(19,20)21-16-14(17)12-4-2-3-5-13(12)15(16)18;1-8-2-4-9(5-3-8)18(15,16)17-12-10(13)6-7-11(12)14/h2-9H,1H3;2-5H,6-7H2,1H3.
What are the key properties of (1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate;(2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate?
(1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate;(2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate has a molecular weight of 586.60 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate;(2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 87855756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).