[4-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-4-yl]oxy-1,3-dioxoisoindol-2-yl] 3,5-bis(trifluoromethyl)benzenesulfonate

C32H12F12N2O11S2 — CID 91569471

IUPAC[4-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-4-yl]oxy-1,3-dioxoisoindol-2-yl] 3,5-bis(trifluoromethyl)benzenesulfonate
SMILESO=C1c2cccc(Oc3cccc4c3C(=O)N(OS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C4=O)c2C(=O)N1OS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H12F12N2O11S2/c33-29(34,35)13-7-14(30(36,37)38)10-17(9-13)58(51,52)56-45-25(47)19-3-1-5-21(23(19)27(45)49)55-22-6-2-4-20-24(22)28(50)46(26(20)48)57-59(53,54)18-11-15(31(39,40)41)8-16(12-18)32(42,43)44/h1-12H
InChIKeyRYIFZZWSRFHDCK-UHFFFAOYSA-N
MW892.56 g/mol
LogP7.39
Rot. Bonds8

About [4-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-4-yl]oxy-1,3-dioxoisoindol-2-yl] 3,5-bis(trifluoromethyl)benzenesulfonate

[4-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-4-yl]oxy-1,3-dioxoisoindol-2-yl] 3,5-bis(trifluoromethyl)benzenesulfonate (PubChem CID 91569471) has the molecular formula C32H12F12N2O11S2 and a molecular weight of 892.56 g/mol. Its IUPAC name is [4-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-4-yl]oxy-1,3-dioxoisoindol-2-yl] 3,5-bis(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[4-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-4-yl]oxy-1,3-dioxoisoindol-2-yl] 3,5-bis(trifluoromethyl)benzenesulfonate
PubChem CID91569471
Molecular FormulaC32H12F12N2O11S2
Molecular Weight892.56 g/mol
Exact Mass891.97
IUPAC Name[4-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-4-yl]oxy-1,3-dioxoisoindol-2-yl] 3,5-bis(trifluoromethyl)benzenesulfonate
SMILESO=C1c2cccc(Oc3cccc4c3C(=O)N(OS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C4=O)c2C(=O)N1OS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H12F12N2O11S2/c33-29(34,35)13-7-14(30(36,37)38)10-17(9-13)58(51,52)56-45-25(47)19-3-1-5-21(23(19)27(45)49)55-22-6-2-4-20-24(22)28(50)46(26(20)48)57-59(53,54)18-11-15(31(39,40)41)8-16(12-18)32(42,43)44/h1-12H
InChIKeyRYIFZZWSRFHDCK-UHFFFAOYSA-N
XLogP7.39
TPSA170.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.56
LogP ≤ 57.39
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 [4-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-4-yl]oxy-1,3-dioxoisoindol-2-yl] 3,5-bis(trifluoromethyl)benzenesulfonate?
The IUPAC name of [4-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-4-yl]oxy-1,3-dioxoisoindol-2-yl] 3,5-bis(trifluoromethyl)benzenesulfonate (CID 91569471) is [4-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-4-yl]oxy-1,3-dioxoisoindol-2-yl] 3,5-bis(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [4-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-4-yl]oxy-1,3-dioxoisoindol-2-yl] 3,5-bis(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [4-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-4-yl]oxy-1,3-dioxoisoindol-2-yl] 3,5-bis(trifluoromethyl)benzenesulfonate is O=C1c2cccc(Oc3cccc4c3C(=O)N(OS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C4=O)c2C(=O)N1OS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [4-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-4-yl]oxy-1,3-dioxoisoindol-2-yl] 3,5-bis(trifluoromethyl)benzenesulfonate?
The InChIKey is RYIFZZWSRFHDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12F12N2O11S2/c33-29(34,35)13-7-14(30(36,37)38)10-17(9-13)58(51,52)56-45-25(47)19-3-1-5-21(23(19)27(45)49)55-22-6-2-4-20-24(22)28(50)46(26(20)48)57-59(53,54)18-11-15(31(39,40)41)8-16(12-18)32(42,43)44/h1-12H.
What are the key properties of [4-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-4-yl]oxy-1,3-dioxoisoindol-2-yl] 3,5-bis(trifluoromethyl)benzenesulfonate?
[4-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-4-yl]oxy-1,3-dioxoisoindol-2-yl] 3,5-bis(trifluoromethyl)benzenesulfonate has a molecular weight of 892.56 g/mol, XLogP of 7.39, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-4-yl]oxy-1,3-dioxoisoindol-2-yl] 3,5-bis(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 91569471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).