[5-[2-[1,3-dioxo-2-[2,4,6-tris(fluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-tris(fluoromethoxy)benzenesulfonate

C37H22F12N2O16S2 — CID 87734262

IUPAC[5-[2-[1,3-dioxo-2-[2,4,6-tris(fluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-tris(fluoromethoxy)benzenesulfonate
SMILESO=C1c2ccc(C(c3ccc4c(c3)C(=O)N(OS(=O)(=O)c3c(OCF)cc(OCF)cc3OCF)C4=O)(C(F)(F)F)C(F)(F)F)cc2C(=O)N1OS(=O)(=O)c1c(OCF)cc(OCF)cc1OCF
InChIInChI=1S/C37H22F12N2O16S2/c38-11-60-19-7-25(62-13-40)29(26(8-19)63-14-41)68(56,57)66-50-31(52)21-3-1-17(5-23(21)33(50)54)35(36(44,45)46,37(47,48)49)18-2-4-22-24(6-18)34(55)51(32(22)53)67-69(58,59)30-27(64-15-42)9-20(61-12-39)10-28(30)65-16-43/h1-10H,11-16H2
InChIKeyAEIBWVZQVIEJBL-UHFFFAOYSA-N
MW1042.69 g/mol
LogP6.77
Rot. Bonds20

About [5-[2-[1,3-dioxo-2-[2,4,6-tris(fluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-tris(fluoromethoxy)benzenesulfonate

[5-[2-[1,3-dioxo-2-[2,4,6-tris(fluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-tris(fluoromethoxy)benzenesulfonate (PubChem CID 87734262) has the molecular formula C37H22F12N2O16S2 and a molecular weight of 1042.69 g/mol. Its IUPAC name is [5-[2-[1,3-dioxo-2-[2,4,6-tris(fluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-tris(fluoromethoxy)benzenesulfonate.

Molecular Properties

Compound Name[5-[2-[1,3-dioxo-2-[2,4,6-tris(fluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-tris(fluoromethoxy)benzenesulfonate
PubChem CID87734262
Molecular FormulaC37H22F12N2O16S2
Molecular Weight1042.69 g/mol
Exact Mass1042.02
IUPAC Name[5-[2-[1,3-dioxo-2-[2,4,6-tris(fluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-tris(fluoromethoxy)benzenesulfonate
SMILESO=C1c2ccc(C(c3ccc4c(c3)C(=O)N(OS(=O)(=O)c3c(OCF)cc(OCF)cc3OCF)C4=O)(C(F)(F)F)C(F)(F)F)cc2C(=O)N1OS(=O)(=O)c1c(OCF)cc(OCF)cc1OCF
InChIInChI=1S/C37H22F12N2O16S2/c38-11-60-19-7-25(62-13-40)29(26(8-19)63-14-41)68(56,57)66-50-31(52)21-3-1-17(5-23(21)33(50)54)35(36(44,45)46,37(47,48)49)18-2-4-22-24(6-18)34(55)51(32(22)53)67-69(58,59)30-27(64-15-42)9-20(61-12-39)10-28(30)65-16-43/h1-10H,11-16H2
InChIKeyAEIBWVZQVIEJBL-UHFFFAOYSA-N
XLogP6.77
TPSA216.88 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001042.69
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [5-[2-[1,3-dioxo-2-[2,4,6-tris(fluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-tris(fluoromethoxy)benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[2-[1,3-dioxo-2-[2,4,6-tris(fluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-tris(fluoromethoxy)benzenesulfonate?
The IUPAC name of [5-[2-[1,3-dioxo-2-[2,4,6-tris(fluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-tris(fluoromethoxy)benzenesulfonate (CID 87734262) is [5-[2-[1,3-dioxo-2-[2,4,6-tris(fluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-tris(fluoromethoxy)benzenesulfonate.
What is the SMILES notation for [5-[2-[1,3-dioxo-2-[2,4,6-tris(fluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-tris(fluoromethoxy)benzenesulfonate?
The canonical SMILES for [5-[2-[1,3-dioxo-2-[2,4,6-tris(fluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-tris(fluoromethoxy)benzenesulfonate is O=C1c2ccc(C(c3ccc4c(c3)C(=O)N(OS(=O)(=O)c3c(OCF)cc(OCF)cc3OCF)C4=O)(C(F)(F)F)C(F)(F)F)cc2C(=O)N1OS(=O)(=O)c1c(OCF)cc(OCF)cc1OCF.
What is the InChIKey of [5-[2-[1,3-dioxo-2-[2,4,6-tris(fluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-tris(fluoromethoxy)benzenesulfonate?
The InChIKey is AEIBWVZQVIEJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22F12N2O16S2/c38-11-60-19-7-25(62-13-40)29(26(8-19)63-14-41)68(56,57)66-50-31(52)21-3-1-17(5-23(21)33(50)54)35(36(44,45)46,37(47,48)49)18-2-4-22-24(6-18)34(55)51(32(22)53)67-69(58,59)30-27(64-15-42)9-20(61-12-39)10-28(30)65-16-43/h1-10H,11-16H2.
What are the key properties of [5-[2-[1,3-dioxo-2-[2,4,6-tris(fluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-tris(fluoromethoxy)benzenesulfonate?
[5-[2-[1,3-dioxo-2-[2,4,6-tris(fluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-tris(fluoromethoxy)benzenesulfonate has a molecular weight of 1042.69 g/mol, XLogP of 6.77, 20 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[1,3-dioxo-2-[2,4,6-tris(fluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-tris(fluoromethoxy)benzenesulfonate is sourced from PubChem (CID 87734262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).