[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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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).