[5-(2-ethylsulfonyloxy-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl] ethanesulfonate

C20H16N2O11S2 — CID 23023046

IUPAC[5-(2-ethylsulfonyloxy-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl] ethanesulfonate
SMILESCCS(=O)(=O)ON1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)N(OS(=O)(=O)CC)C4=O)cc2C1=O
InChIInChI=1S/C20H16N2O11S2/c1-3-34(27,28)32-21-17(23)13-7-5-11(9-15(13)19(21)25)31-12-6-8-14-16(10-12)20(26)22(18(14)24)33-35(29,30)4-2/h5-10H,3-4H2,1-2H3
InChIKeyADHRQWZSDVIKCK-UHFFFAOYSA-N
MW524.49 g/mol
LogP1.23
Rot. Bonds8

About [5-(2-ethylsulfonyloxy-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl] ethanesulfonate

[5-(2-ethylsulfonyloxy-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl] ethanesulfonate (PubChem CID 23023046) has the molecular formula C20H16N2O11S2 and a molecular weight of 524.49 g/mol. Its IUPAC name is [5-(2-ethylsulfonyloxy-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl] ethanesulfonate.

Molecular Properties

Compound Name[5-(2-ethylsulfonyloxy-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl] ethanesulfonate
PubChem CID23023046
Molecular FormulaC20H16N2O11S2
Molecular Weight524.49 g/mol
Exact Mass524.02
IUPAC Name[5-(2-ethylsulfonyloxy-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl] ethanesulfonate
SMILESCCS(=O)(=O)ON1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)N(OS(=O)(=O)CC)C4=O)cc2C1=O
InChIInChI=1S/C20H16N2O11S2/c1-3-34(27,28)32-21-17(23)13-7-5-11(9-15(13)19(21)25)31-12-6-8-14-16(10-12)20(26)22(18(14)24)33-35(29,30)4-2/h5-10H,3-4H2,1-2H3
InChIKeyADHRQWZSDVIKCK-UHFFFAOYSA-N
XLogP1.23
TPSA170.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.49
LogP ≤ 51.23
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-butylsulfonyloxy-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl] butane-1-sulfonate
CID 87581879
[5-[2-(2,5-dimethylphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 2,5-dimethylbenzenesulfonate
CID 23023038
[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
2-(2-methoxyethyl)-5-[2-(2-methoxyethyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 2232828
(5-methyl-1,3-dioxoisoindol-2-yl) methanesulfonate
CID 10354996
2-(1-hydroxypropan-2-yl)-5-[2-(1-hydroxypropan-2-yl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 171422463
(1,3-dioxoisoindol-2-yl) pentane-1-sulfonate
CID 88740018
4-(bromomethyl)benzenesulfonyl chloride;[5-[4-[2-[4-[2-[4-(bromomethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-(bromomethyl)benzenesulfonate;2-hydroxy-5-[4-[2-[4-(2-hydroxy-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione
CID 158923534
2-[(4-methoxyphenyl)methyl]-5-[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 23939601
ethyl 2-[5-[4-(4-fluorophenoxy)phenoxy]-1,3-dioxoisoindol-2-yl]acetate
CID 66712997
2-[5-[4-[2-(2-acetyloxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenoxy]-1,3-dioxoisoindol-2-yl]ethyl acetate
CID 5210469
5-(4-aminophenoxy)-2-(2-methylpropyl)isoindole-1,3-dione
CID 8545276

Frequently Asked Questions

What is the IUPAC name of [5-(2-ethylsulfonyloxy-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl] ethanesulfonate?
The IUPAC name of [5-(2-ethylsulfonyloxy-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl] ethanesulfonate (CID 23023046) is [5-(2-ethylsulfonyloxy-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl] ethanesulfonate.
What is the SMILES notation for [5-(2-ethylsulfonyloxy-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl] ethanesulfonate?
The canonical SMILES for [5-(2-ethylsulfonyloxy-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl] ethanesulfonate is CCS(=O)(=O)ON1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)N(OS(=O)(=O)CC)C4=O)cc2C1=O.
What is the InChIKey of [5-(2-ethylsulfonyloxy-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl] ethanesulfonate?
The InChIKey is ADHRQWZSDVIKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O11S2/c1-3-34(27,28)32-21-17(23)13-7-5-11(9-15(13)19(21)25)31-12-6-8-14-16(10-12)20(26)22(18(14)24)33-35(29,30)4-2/h5-10H,3-4H2,1-2H3.
What are the key properties of [5-(2-ethylsulfonyloxy-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl] ethanesulfonate?
[5-(2-ethylsulfonyloxy-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl] ethanesulfonate has a molecular weight of 524.49 g/mol, XLogP of 1.23, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-ethylsulfonyloxy-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl] ethanesulfonate is sourced from PubChem (CID 23023046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).