[5-[2-(benzenesulfonyloxy)-1,3-dioxo-4-(trifluoromethyl)isoindol-5-yl]oxy-1,3-dioxo-4-(trifluoromethyl)isoindol-2-yl] benzenesulfonate

C30H14F6N2O11S2 — CID 87580930

IUPAC[5-[2-(benzenesulfonyloxy)-1,3-dioxo-4-(trifluoromethyl)isoindol-5-yl]oxy-1,3-dioxo-4-(trifluoromethyl)isoindol-2-yl] benzenesulfonate
SMILESO=C1c2ccc(Oc3ccc4c(c3C(F)(F)F)C(=O)N(OS(=O)(=O)c3ccccc3)C4=O)c(C(F)(F)F)c2C(=O)N1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C30H14F6N2O11S2/c31-29(32,33)23-19(13-11-17-21(23)27(41)37(25(17)39)48-50(43,44)15-7-3-1-4-8-15)47-20-14-12-18-22(24(20)30(34,35)36)28(42)38(26(18)40)49-51(45,46)16-9-5-2-6-10-16/h1-14H
InChIKeyUROKKUSBEAHCBT-UHFFFAOYSA-N
MW756.57 g/mol
LogP5.35
Rot. Bonds8

About [5-[2-(benzenesulfonyloxy)-1,3-dioxo-4-(trifluoromethyl)isoindol-5-yl]oxy-1,3-dioxo-4-(trifluoromethyl)isoindol-2-yl] benzenesulfonate

[5-[2-(benzenesulfonyloxy)-1,3-dioxo-4-(trifluoromethyl)isoindol-5-yl]oxy-1,3-dioxo-4-(trifluoromethyl)isoindol-2-yl] benzenesulfonate (PubChem CID 87580930) has the molecular formula C30H14F6N2O11S2 and a molecular weight of 756.57 g/mol. Its IUPAC name is [5-[2-(benzenesulfonyloxy)-1,3-dioxo-4-(trifluoromethyl)isoindol-5-yl]oxy-1,3-dioxo-4-(trifluoromethyl)isoindol-2-yl] benzenesulfonate.

Molecular Properties

Compound Name[5-[2-(benzenesulfonyloxy)-1,3-dioxo-4-(trifluoromethyl)isoindol-5-yl]oxy-1,3-dioxo-4-(trifluoromethyl)isoindol-2-yl] benzenesulfonate
PubChem CID87580930
Molecular FormulaC30H14F6N2O11S2
Molecular Weight756.57 g/mol
Exact Mass755.99
IUPAC Name[5-[2-(benzenesulfonyloxy)-1,3-dioxo-4-(trifluoromethyl)isoindol-5-yl]oxy-1,3-dioxo-4-(trifluoromethyl)isoindol-2-yl] benzenesulfonate
SMILESO=C1c2ccc(Oc3ccc4c(c3C(F)(F)F)C(=O)N(OS(=O)(=O)c3ccccc3)C4=O)c(C(F)(F)F)c2C(=O)N1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C30H14F6N2O11S2/c31-29(32,33)23-19(13-11-17-21(23)27(41)37(25(17)39)48-50(43,44)15-7-3-1-4-8-15)47-20-14-12-18-22(24(20)30(34,35)36)28(42)38(26(18)40)49-51(45,46)16-9-5-2-6-10-16/h1-14H
InChIKeyUROKKUSBEAHCBT-UHFFFAOYSA-N
XLogP5.35
TPSA170.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.57
LogP ≤ 55.35
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-(benzenesulfonyloxy)-1,3-dioxo-4-(trifluoromethyl)isoindol-5-yl]oxy-1,3-dioxo-4-(trifluoromethyl)isoindol-2-yl] benzenesulfonate?
The IUPAC name of [5-[2-(benzenesulfonyloxy)-1,3-dioxo-4-(trifluoromethyl)isoindol-5-yl]oxy-1,3-dioxo-4-(trifluoromethyl)isoindol-2-yl] benzenesulfonate (CID 87580930) is [5-[2-(benzenesulfonyloxy)-1,3-dioxo-4-(trifluoromethyl)isoindol-5-yl]oxy-1,3-dioxo-4-(trifluoromethyl)isoindol-2-yl] benzenesulfonate.
What is the SMILES notation for [5-[2-(benzenesulfonyloxy)-1,3-dioxo-4-(trifluoromethyl)isoindol-5-yl]oxy-1,3-dioxo-4-(trifluoromethyl)isoindol-2-yl] benzenesulfonate?
The canonical SMILES for [5-[2-(benzenesulfonyloxy)-1,3-dioxo-4-(trifluoromethyl)isoindol-5-yl]oxy-1,3-dioxo-4-(trifluoromethyl)isoindol-2-yl] benzenesulfonate is O=C1c2ccc(Oc3ccc4c(c3C(F)(F)F)C(=O)N(OS(=O)(=O)c3ccccc3)C4=O)c(C(F)(F)F)c2C(=O)N1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [5-[2-(benzenesulfonyloxy)-1,3-dioxo-4-(trifluoromethyl)isoindol-5-yl]oxy-1,3-dioxo-4-(trifluoromethyl)isoindol-2-yl] benzenesulfonate?
The InChIKey is UROKKUSBEAHCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H14F6N2O11S2/c31-29(32,33)23-19(13-11-17-21(23)27(41)37(25(17)39)48-50(43,44)15-7-3-1-4-8-15)47-20-14-12-18-22(24(20)30(34,35)36)28(42)38(26(18)40)49-51(45,46)16-9-5-2-6-10-16/h1-14H.
What are the key properties of [5-[2-(benzenesulfonyloxy)-1,3-dioxo-4-(trifluoromethyl)isoindol-5-yl]oxy-1,3-dioxo-4-(trifluoromethyl)isoindol-2-yl] benzenesulfonate?
[5-[2-(benzenesulfonyloxy)-1,3-dioxo-4-(trifluoromethyl)isoindol-5-yl]oxy-1,3-dioxo-4-(trifluoromethyl)isoindol-2-yl] benzenesulfonate has a molecular weight of 756.57 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(benzenesulfonyloxy)-1,3-dioxo-4-(trifluoromethyl)isoindol-5-yl]oxy-1,3-dioxo-4-(trifluoromethyl)isoindol-2-yl] benzenesulfonate is sourced from PubChem (CID 87580930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).