[5-[2-[1,3-dioxo-2-(2,4,6-trifluoro-3-methoxyphenyl)sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-trifluoro-3-methoxybenzenesulfonate

C33H14F12N2O12S2 — CID 87734263

IUPAC[5-[2-[1,3-dioxo-2-(2,4,6-trifluoro-3-methoxyphenyl)sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-trifluoro-3-methoxybenzenesulfonate
SMILESCOc1c(F)cc(F)c(S(=O)(=O)ON2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(OS(=O)(=O)c4c(F)cc(F)c(OC)c4F)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1F
InChIInChI=1S/C33H14F12N2O12S2/c1-56-23-17(34)9-19(36)25(21(23)38)60(52,53)58-46-27(48)13-5-3-11(7-15(13)29(46)50)31(32(40,41)42,33(43,44)45)12-4-6-14-16(8-12)30(51)47(28(14)49)59-61(54,55)26-20(37)10-18(35)24(57-2)22(26)39/h3-10H,1-2H3
InChIKeyWICJYIQAVQSQLG-UHFFFAOYSA-N
MW922.59 g/mol
LogP5.78
Rot. Bonds10

About [5-[2-[1,3-dioxo-2-(2,4,6-trifluoro-3-methoxyphenyl)sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-trifluoro-3-methoxybenzenesulfonate

[5-[2-[1,3-dioxo-2-(2,4,6-trifluoro-3-methoxyphenyl)sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-trifluoro-3-methoxybenzenesulfonate (PubChem CID 87734263) has the molecular formula C33H14F12N2O12S2 and a molecular weight of 922.59 g/mol. Its IUPAC name is [5-[2-[1,3-dioxo-2-(2,4,6-trifluoro-3-methoxyphenyl)sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-trifluoro-3-methoxybenzenesulfonate.

Molecular Properties

Compound Name[5-[2-[1,3-dioxo-2-(2,4,6-trifluoro-3-methoxyphenyl)sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-trifluoro-3-methoxybenzenesulfonate
PubChem CID87734263
Molecular FormulaC33H14F12N2O12S2
Molecular Weight922.59 g/mol
Exact Mass921.98
IUPAC Name[5-[2-[1,3-dioxo-2-(2,4,6-trifluoro-3-methoxyphenyl)sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-trifluoro-3-methoxybenzenesulfonate
SMILESCOc1c(F)cc(F)c(S(=O)(=O)ON2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(OS(=O)(=O)c4c(F)cc(F)c(OC)c4F)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1F
InChIInChI=1S/C33H14F12N2O12S2/c1-56-23-17(34)9-19(36)25(21(23)38)60(52,53)58-46-27(48)13-5-3-11(7-15(13)29(46)50)31(32(40,41)42,33(43,44)45)12-4-6-14-16(8-12)30(51)47(28(14)49)59-61(54,55)26-20(37)10-18(35)24(57-2)22(26)39/h3-10H,1-2H3
InChIKeyWICJYIQAVQSQLG-UHFFFAOYSA-N
XLogP5.78
TPSA179.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500922.59
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [5-[2-[1,3-dioxo-2-(2,4,6-trifluoro-3-methoxyphenyl)sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-trifluoro-3-methoxybenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[2-[1,3-dioxo-2-(2,4,6-trifluoro-3-methoxyphenyl)sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-trifluoro-3-methoxybenzenesulfonate?
The IUPAC name of [5-[2-[1,3-dioxo-2-(2,4,6-trifluoro-3-methoxyphenyl)sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-trifluoro-3-methoxybenzenesulfonate (CID 87734263) is [5-[2-[1,3-dioxo-2-(2,4,6-trifluoro-3-methoxyphenyl)sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-trifluoro-3-methoxybenzenesulfonate.
What is the SMILES notation for [5-[2-[1,3-dioxo-2-(2,4,6-trifluoro-3-methoxyphenyl)sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-trifluoro-3-methoxybenzenesulfonate?
The canonical SMILES for [5-[2-[1,3-dioxo-2-(2,4,6-trifluoro-3-methoxyphenyl)sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-trifluoro-3-methoxybenzenesulfonate is COc1c(F)cc(F)c(S(=O)(=O)ON2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(OS(=O)(=O)c4c(F)cc(F)c(OC)c4F)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1F.
What is the InChIKey of [5-[2-[1,3-dioxo-2-(2,4,6-trifluoro-3-methoxyphenyl)sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-trifluoro-3-methoxybenzenesulfonate?
The InChIKey is WICJYIQAVQSQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H14F12N2O12S2/c1-56-23-17(34)9-19(36)25(21(23)38)60(52,53)58-46-27(48)13-5-3-11(7-15(13)29(46)50)31(32(40,41)42,33(43,44)45)12-4-6-14-16(8-12)30(51)47(28(14)49)59-61(54,55)26-20(37)10-18(35)24(57-2)22(26)39/h3-10H,1-2H3.
What are the key properties of [5-[2-[1,3-dioxo-2-(2,4,6-trifluoro-3-methoxyphenyl)sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-trifluoro-3-methoxybenzenesulfonate?
[5-[2-[1,3-dioxo-2-(2,4,6-trifluoro-3-methoxyphenyl)sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-trifluoro-3-methoxybenzenesulfonate has a molecular weight of 922.59 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[1,3-dioxo-2-(2,4,6-trifluoro-3-methoxyphenyl)sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-trifluoro-3-methoxybenzenesulfonate is sourced from PubChem (CID 87734263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).