[5-[2-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 4-(trifluoromethoxy)benzenesulfonate

C33H14F12N2O12S2 — CID 87581667

IUPAC[5-[2-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 4-(trifluoromethoxy)benzenesulfonate
SMILESO=C1c2ccc(C(c3ccc4c(c3)C(=O)N(OS(=O)(=O)c3ccc(OC(F)(F)F)cc3)C4=O)(C(F)(F)F)C(F)(F)F)cc2C(=O)N1OS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C33H14F12N2O12S2/c34-30(35,36)29(31(37,38)39,15-1-11-21-23(13-15)27(50)46(25(21)48)58-60(52,53)19-7-3-17(4-8-19)56-32(40,41)42)16-2-12-22-24(14-16)28(51)47(26(22)49)59-61(54,55)20-9-5-18(6-10-20)57-33(43,44)45/h1-14H
InChIKeyYOCHKMLNEQGWPA-UHFFFAOYSA-N
MW922.59 g/mol
LogP6.73
Rot. Bonds10

About [5-[2-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 4-(trifluoromethoxy)benzenesulfonate

[5-[2-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 4-(trifluoromethoxy)benzenesulfonate (PubChem CID 87581667) has the molecular formula C33H14F12N2O12S2 and a molecular weight of 922.59 g/mol. Its IUPAC name is [5-[2-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 4-(trifluoromethoxy)benzenesulfonate.

Molecular Properties

Compound Name[5-[2-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 4-(trifluoromethoxy)benzenesulfonate
PubChem CID87581667
Molecular FormulaC33H14F12N2O12S2
Molecular Weight922.59 g/mol
Exact Mass921.98
IUPAC Name[5-[2-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 4-(trifluoromethoxy)benzenesulfonate
SMILESO=C1c2ccc(C(c3ccc4c(c3)C(=O)N(OS(=O)(=O)c3ccc(OC(F)(F)F)cc3)C4=O)(C(F)(F)F)C(F)(F)F)cc2C(=O)N1OS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C33H14F12N2O12S2/c34-30(35,36)29(31(37,38)39,15-1-11-21-23(13-15)27(50)46(25(21)48)58-60(52,53)19-7-3-17(4-8-19)56-32(40,41)42)16-2-12-22-24(14-16)28(51)47(26(22)49)59-61(54,55)20-9-5-18(6-10-20)57-33(43,44)45/h1-14H
InChIKeyYOCHKMLNEQGWPA-UHFFFAOYSA-N
XLogP6.73
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 ≤ 56.73
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-[4-(trifluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 4-(trifluoromethoxy)benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[2-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 4-(trifluoromethoxy)benzenesulfonate?
The IUPAC name of [5-[2-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 4-(trifluoromethoxy)benzenesulfonate (CID 87581667) is [5-[2-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 4-(trifluoromethoxy)benzenesulfonate.
What is the SMILES notation for [5-[2-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 4-(trifluoromethoxy)benzenesulfonate?
The canonical SMILES for [5-[2-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 4-(trifluoromethoxy)benzenesulfonate is O=C1c2ccc(C(c3ccc4c(c3)C(=O)N(OS(=O)(=O)c3ccc(OC(F)(F)F)cc3)C4=O)(C(F)(F)F)C(F)(F)F)cc2C(=O)N1OS(=O)(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [5-[2-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 4-(trifluoromethoxy)benzenesulfonate?
The InChIKey is YOCHKMLNEQGWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H14F12N2O12S2/c34-30(35,36)29(31(37,38)39,15-1-11-21-23(13-15)27(50)46(25(21)48)58-60(52,53)19-7-3-17(4-8-19)56-32(40,41)42)16-2-12-22-24(14-16)28(51)47(26(22)49)59-61(54,55)20-9-5-18(6-10-20)57-33(43,44)45/h1-14H.
What are the key properties of [5-[2-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 4-(trifluoromethoxy)benzenesulfonate?
[5-[2-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 4-(trifluoromethoxy)benzenesulfonate has a molecular weight of 922.59 g/mol, XLogP of 6.73, 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-[4-(trifluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 4-(trifluoromethoxy)benzenesulfonate is sourced from PubChem (CID 87581667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).