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

C32H12F12N2O11S2 — CID 23023027

IUPAC[5-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 3,5-bis(trifluoromethyl)benzenesulfonate
SMILESO=C1c2ccc(Oc3ccc4c(c3)C(=O)N(OS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C4=O)cc2C(=O)N1OS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H12F12N2O11S2/c33-29(34,35)13-5-14(30(36,37)38)8-19(7-13)58(51,52)56-45-25(47)21-3-1-17(11-23(21)27(45)49)55-18-2-4-22-24(12-18)28(50)46(26(22)48)57-59(53,54)20-9-15(31(39,40)41)6-16(10-20)32(42,43)44/h1-12H
InChIKeyPBVIIAFQIQHQBS-UHFFFAOYSA-N
MW892.56 g/mol
LogP7.39
Rot. Bonds8

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

[5-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 3,5-bis(trifluoromethyl)benzenesulfonate (PubChem CID 23023027) has the molecular formula C32H12F12N2O11S2 and a molecular weight of 892.56 g/mol. Its IUPAC name is [5-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 3,5-bis(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[5-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 3,5-bis(trifluoromethyl)benzenesulfonate
PubChem CID23023027
Molecular FormulaC32H12F12N2O11S2
Molecular Weight892.56 g/mol
Exact Mass891.97
IUPAC Name[5-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 3,5-bis(trifluoromethyl)benzenesulfonate
SMILESO=C1c2ccc(Oc3ccc4c(c3)C(=O)N(OS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C4=O)cc2C(=O)N1OS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H12F12N2O11S2/c33-29(34,35)13-5-14(30(36,37)38)8-19(7-13)58(51,52)56-45-25(47)21-3-1-17(11-23(21)27(45)49)55-18-2-4-22-24(12-18)28(50)46(26(22)48)57-59(53,54)20-9-15(31(39,40)41)6-16(10-20)32(42,43)44/h1-12H
InChIKeyPBVIIAFQIQHQBS-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 [5-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 3,5-bis(trifluoromethyl)benzenesulfonate?
The IUPAC name of [5-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 3,5-bis(trifluoromethyl)benzenesulfonate (CID 23023027) is [5-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 3,5-bis(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [5-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 3,5-bis(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [5-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 3,5-bis(trifluoromethyl)benzenesulfonate is O=C1c2ccc(Oc3ccc4c(c3)C(=O)N(OS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C4=O)cc2C(=O)N1OS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [5-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 3,5-bis(trifluoromethyl)benzenesulfonate?
The InChIKey is PBVIIAFQIQHQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12F12N2O11S2/c33-29(34,35)13-5-14(30(36,37)38)8-19(7-13)58(51,52)56-45-25(47)21-3-1-17(11-23(21)27(45)49)55-18-2-4-22-24(12-18)28(50)46(26(22)48)57-59(53,54)20-9-15(31(39,40)41)6-16(10-20)32(42,43)44/h1-12H.
What are the key properties of [5-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 3,5-bis(trifluoromethyl)benzenesulfonate?
[5-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-5-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 [5-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 3,5-bis(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 23023027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).