[5-[2-(2,5-dimethylphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 2,5-dimethylbenzenesulfonate

C32H24N2O11S2 — CID 23023038

IUPAC[5-[2-(2,5-dimethylphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 2,5-dimethylbenzenesulfonate
SMILESCc1ccc(C)c(S(=O)(=O)ON2C(=O)c3ccc(Oc4ccc5c(c4)C(=O)N(OS(=O)(=O)c4cc(C)ccc4C)C5=O)cc3C2=O)c1
InChIInChI=1S/C32H24N2O11S2/c1-17-5-7-19(3)27(13-17)46(39,40)44-33-29(35)23-11-9-21(15-25(23)31(33)37)43-22-10-12-24-26(16-22)32(38)34(30(24)36)45-47(41,42)28-14-18(2)6-8-20(28)4/h5-16H,1-4H3
InChIKeyMEVCRWLMNOZWMQ-UHFFFAOYSA-N
MW676.68 g/mol
LogP4.55
Rot. Bonds8

About [5-[2-(2,5-dimethylphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 2,5-dimethylbenzenesulfonate

[5-[2-(2,5-dimethylphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 2,5-dimethylbenzenesulfonate (PubChem CID 23023038) has the molecular formula C32H24N2O11S2 and a molecular weight of 676.68 g/mol. Its IUPAC name is [5-[2-(2,5-dimethylphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 2,5-dimethylbenzenesulfonate.

Molecular Properties

Compound Name[5-[2-(2,5-dimethylphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 2,5-dimethylbenzenesulfonate
PubChem CID23023038
Molecular FormulaC32H24N2O11S2
Molecular Weight676.68 g/mol
Exact Mass676.08
IUPAC Name[5-[2-(2,5-dimethylphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 2,5-dimethylbenzenesulfonate
SMILESCc1ccc(C)c(S(=O)(=O)ON2C(=O)c3ccc(Oc4ccc5c(c4)C(=O)N(OS(=O)(=O)c4cc(C)ccc4C)C5=O)cc3C2=O)c1
InChIInChI=1S/C32H24N2O11S2/c1-17-5-7-19(3)27(13-17)46(39,40)44-33-29(35)23-11-9-21(15-25(23)31(33)37)43-22-10-12-24-26(16-22)32(38)34(30(24)36)45-47(41,42)28-14-18(2)6-8-20(28)4/h5-16H,1-4H3
InChIKeyMEVCRWLMNOZWMQ-UHFFFAOYSA-N
XLogP4.55
TPSA170.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.68
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[5-[2-[2-(2,5-dimethylphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,5-dimethylbenzenesulfonate
CID 87581158
[5-(2-ethylsulfonyloxy-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl] ethanesulfonate
CID 23023046
[5-[2-[8-(dimethylamino)naphthalen-1-yl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 8-(dimethylamino)naphthalene-1-sulfonate
CID 23023008
(5-methyl-1,3-dioxoisoindol-2-yl) methanesulfonate
CID 10354996
[5-(2-butylsulfonyloxy-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl] butane-1-sulfonate
CID 87581879
(1,3-dioxoisoindol-2-yl) 2-methyl-5-nitrobenzenesulfonate
CID 2197324
1,4-dimethyl-2-[2-methyl-5-(4-methylphenoxy)phenyl]benzene
CID 134493004
(1,3-dioxoisoindol-2-yl) 4-fluoro-2-methylbenzenesulfonate
CID 2133641
2-methyl-5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 59133266
2-(4-methylphenyl)-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]isoindole-1,3-dione
CID 58078325
(1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate;(2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate
CID 87855756
2-[4-[5-[(3-hydroxy-2-methyl-1-oxo-3H-isoindol-5-yl)oxy]-1,3-dioxoisoindol-2-yl]-2-sulfophenyl]-5-methylbenzenesulfonic acid
CID 149055800

Frequently Asked Questions

What is the IUPAC name of [5-[2-(2,5-dimethylphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 2,5-dimethylbenzenesulfonate?
The IUPAC name of [5-[2-(2,5-dimethylphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 2,5-dimethylbenzenesulfonate (CID 23023038) is [5-[2-(2,5-dimethylphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 2,5-dimethylbenzenesulfonate.
What is the SMILES notation for [5-[2-(2,5-dimethylphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 2,5-dimethylbenzenesulfonate?
The canonical SMILES for [5-[2-(2,5-dimethylphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 2,5-dimethylbenzenesulfonate is Cc1ccc(C)c(S(=O)(=O)ON2C(=O)c3ccc(Oc4ccc5c(c4)C(=O)N(OS(=O)(=O)c4cc(C)ccc4C)C5=O)cc3C2=O)c1.
What is the InChIKey of [5-[2-(2,5-dimethylphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 2,5-dimethylbenzenesulfonate?
The InChIKey is MEVCRWLMNOZWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N2O11S2/c1-17-5-7-19(3)27(13-17)46(39,40)44-33-29(35)23-11-9-21(15-25(23)31(33)37)43-22-10-12-24-26(16-22)32(38)34(30(24)36)45-47(41,42)28-14-18(2)6-8-20(28)4/h5-16H,1-4H3.
What are the key properties of [5-[2-(2,5-dimethylphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 2,5-dimethylbenzenesulfonate?
[5-[2-(2,5-dimethylphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 2,5-dimethylbenzenesulfonate has a molecular weight of 676.68 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(2,5-dimethylphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 2,5-dimethylbenzenesulfonate is sourced from PubChem (CID 23023038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).