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

C30H14F6N2O13S2 — CID 23023050

IUPAC[5-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 4-(trifluoromethoxy)benzenesulfonate
SMILESO=C1c2ccc(Oc3ccc4c(c3)C(=O)N(OS(=O)(=O)c3ccc(OC(F)(F)F)cc3)C4=O)cc2C(=O)N1OS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C30H14F6N2O13S2/c31-29(32,33)48-15-1-7-19(8-2-15)52(43,44)50-37-25(39)21-11-5-17(13-23(21)27(37)41)47-18-6-12-22-24(14-18)28(42)38(26(22)40)51-53(45,46)20-9-3-16(4-10-20)49-30(34,35)36/h1-14H
InChIKeyQOYPHVDERJVMIU-UHFFFAOYSA-N
MW788.57 g/mol
LogP5.11
Rot. Bonds10

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

[5-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 4-(trifluoromethoxy)benzenesulfonate (PubChem CID 23023050) has the molecular formula C30H14F6N2O13S2 and a molecular weight of 788.57 g/mol. Its IUPAC name is [5-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 4-(trifluoromethoxy)benzenesulfonate.

Molecular Properties

Compound Name[5-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 4-(trifluoromethoxy)benzenesulfonate
PubChem CID23023050
Molecular FormulaC30H14F6N2O13S2
Molecular Weight788.57 g/mol
Exact Mass787.98
IUPAC Name[5-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 4-(trifluoromethoxy)benzenesulfonate
SMILESO=C1c2ccc(Oc3ccc4c(c3)C(=O)N(OS(=O)(=O)c3ccc(OC(F)(F)F)cc3)C4=O)cc2C(=O)N1OS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C30H14F6N2O13S2/c31-29(32,33)48-15-1-7-19(8-2-15)52(43,44)50-37-25(39)21-11-5-17(13-23(21)27(37)41)47-18-6-12-22-24(14-18)28(42)38(26(22)40)51-53(45,46)20-9-3-16(4-10-20)49-30(34,35)36/h1-14H
InChIKeyQOYPHVDERJVMIU-UHFFFAOYSA-N
XLogP5.11
TPSA189.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.57
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 4-(trifluoromethoxy)benzenesulfonate?
The IUPAC name of [5-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 4-(trifluoromethoxy)benzenesulfonate (CID 23023050) is [5-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 4-(trifluoromethoxy)benzenesulfonate.
What is the SMILES notation for [5-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 4-(trifluoromethoxy)benzenesulfonate?
The canonical SMILES for [5-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 4-(trifluoromethoxy)benzenesulfonate is O=C1c2ccc(Oc3ccc4c(c3)C(=O)N(OS(=O)(=O)c3ccc(OC(F)(F)F)cc3)C4=O)cc2C(=O)N1OS(=O)(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [5-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 4-(trifluoromethoxy)benzenesulfonate?
The InChIKey is QOYPHVDERJVMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H14F6N2O13S2/c31-29(32,33)48-15-1-7-19(8-2-15)52(43,44)50-37-25(39)21-11-5-17(13-23(21)27(37)41)47-18-6-12-22-24(14-18)28(42)38(26(22)40)51-53(45,46)20-9-3-16(4-10-20)49-30(34,35)36/h1-14H.
What are the key properties of [5-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 4-(trifluoromethoxy)benzenesulfonate?
[5-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 4-(trifluoromethoxy)benzenesulfonate has a molecular weight of 788.57 g/mol, XLogP of 5.11, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 4-(trifluoromethoxy)benzenesulfonate is sourced from PubChem (CID 23023050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).