[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

C28H6F10N2O11S2 — CID 141069201

IUPAC[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
SMILESO=C1c2cccc(Oc3cccc4c3C(=O)N(OS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)C4=O)c2C(=O)N1OS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C28H6F10N2O11S2/c29-13-15(31)19(35)23(20(36)16(13)32)52(45,46)50-39-25(41)7-3-1-5-9(11(7)27(39)43)49-10-6-2-4-8-12(10)28(44)40(26(8)42)51-53(47,48)24-21(37)17(33)14(30)18(34)22(24)38/h1-6H
InChIKeyLJVUUZSLFRIQDR-UHFFFAOYSA-N
MW800.47 g/mol
LogP4.70
Rot. Bonds8

About [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

[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 (PubChem CID 141069201) has the molecular formula C28H6F10N2O11S2 and a molecular weight of 800.47 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID141069201
Molecular FormulaC28H6F10N2O11S2
Molecular Weight800.47 g/mol
Exact Mass799.93
IUPAC Name[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
SMILESO=C1c2cccc(Oc3cccc4c3C(=O)N(OS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)C4=O)c2C(=O)N1OS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C28H6F10N2O11S2/c29-13-15(31)19(35)23(20(36)16(13)32)52(45,46)50-39-25(41)7-3-1-5-9(11(7)27(39)43)49-10-6-2-4-8-12(10)28(44)40(26(8)42)51-53(47,48)24-21(37)17(33)14(30)18(34)22(24)38/h1-6H
InChIKeyLJVUUZSLFRIQDR-UHFFFAOYSA-N
XLogP4.70
TPSA170.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.47
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C1c2cccc(Oc3cccc4c3C(=O)N(OS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)C4=O)c2C(=O)N1OS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [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?
The InChIKey is LJVUUZSLFRIQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H6F10N2O11S2/c29-13-15(31)19(35)23(20(36)16(13)32)52(45,46)50-39-25(41)7-3-1-5-9(11(7)27(39)43)49-10-6-2-4-8-12(10)28(44)40(26(8)42)51-53(47,48)24-21(37)17(33)14(30)18(34)22(24)38/h1-6H.
What are the key properties of [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?
[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 has a molecular weight of 800.47 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 141069201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).