[5-[2-[1,3-dioxo-2-(2,4,6-trimethoxyphenyl)sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-trimethoxybenzenesulfonate

C37H28F6N2O16S2 — CID 87581090

IUPAC[5-[2-[1,3-dioxo-2-(2,4,6-trimethoxyphenyl)sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-trimethoxybenzenesulfonate
SMILESCOc1cc(OC)c(S(=O)(=O)ON2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(OS(=O)(=O)c4c(OC)cc(OC)cc4OC)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c(OC)c1
InChIInChI=1S/C37H28F6N2O16S2/c1-54-19-13-25(56-3)29(26(14-19)57-4)62(50,51)60-44-31(46)21-9-7-17(11-23(21)33(44)48)35(36(38,39)40,37(41,42)43)18-8-10-22-24(12-18)34(49)45(32(22)47)61-63(52,53)30-27(58-5)15-20(55-2)16-28(30)59-6/h7-16H,1-6H3
InChIKeyXCIPDKIXKYFKNL-UHFFFAOYSA-N
MW934.75 g/mol
LogP4.98
Rot. Bonds14

About [5-[2-[1,3-dioxo-2-(2,4,6-trimethoxyphenyl)sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-trimethoxybenzenesulfonate

[5-[2-[1,3-dioxo-2-(2,4,6-trimethoxyphenyl)sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-trimethoxybenzenesulfonate (PubChem CID 87581090) has the molecular formula C37H28F6N2O16S2 and a molecular weight of 934.75 g/mol. Its IUPAC name is [5-[2-[1,3-dioxo-2-(2,4,6-trimethoxyphenyl)sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-trimethoxybenzenesulfonate.

Molecular Properties

Compound Name[5-[2-[1,3-dioxo-2-(2,4,6-trimethoxyphenyl)sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-trimethoxybenzenesulfonate
PubChem CID87581090
Molecular FormulaC37H28F6N2O16S2
Molecular Weight934.75 g/mol
Exact Mass934.08
IUPAC Name[5-[2-[1,3-dioxo-2-(2,4,6-trimethoxyphenyl)sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-trimethoxybenzenesulfonate
SMILESCOc1cc(OC)c(S(=O)(=O)ON2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(OS(=O)(=O)c4c(OC)cc(OC)cc4OC)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c(OC)c1
InChIInChI=1S/C37H28F6N2O16S2/c1-54-19-13-25(56-3)29(26(14-19)57-4)62(50,51)60-44-31(46)21-9-7-17(11-23(21)33(44)48)35(36(38,39)40,37(41,42)43)18-8-10-22-24(12-18)34(49)45(32(22)47)61-63(52,53)30-27(58-5)15-20(55-2)16-28(30)59-6/h7-16H,1-6H3
InChIKeyXCIPDKIXKYFKNL-UHFFFAOYSA-N
XLogP4.98
TPSA216.88 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.75
LogP ≤ 54.98
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-trimethoxyphenyl)sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-trimethoxybenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[2-[1,3-dioxo-2-(2,4,6-trimethoxyphenyl)sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-trimethoxybenzenesulfonate?
The IUPAC name of [5-[2-[1,3-dioxo-2-(2,4,6-trimethoxyphenyl)sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-trimethoxybenzenesulfonate (CID 87581090) is [5-[2-[1,3-dioxo-2-(2,4,6-trimethoxyphenyl)sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-trimethoxybenzenesulfonate.
What is the SMILES notation for [5-[2-[1,3-dioxo-2-(2,4,6-trimethoxyphenyl)sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-trimethoxybenzenesulfonate?
The canonical SMILES for [5-[2-[1,3-dioxo-2-(2,4,6-trimethoxyphenyl)sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-trimethoxybenzenesulfonate is COc1cc(OC)c(S(=O)(=O)ON2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(OS(=O)(=O)c4c(OC)cc(OC)cc4OC)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c(OC)c1.
What is the InChIKey of [5-[2-[1,3-dioxo-2-(2,4,6-trimethoxyphenyl)sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-trimethoxybenzenesulfonate?
The InChIKey is XCIPDKIXKYFKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28F6N2O16S2/c1-54-19-13-25(56-3)29(26(14-19)57-4)62(50,51)60-44-31(46)21-9-7-17(11-23(21)33(44)48)35(36(38,39)40,37(41,42)43)18-8-10-22-24(12-18)34(49)45(32(22)47)61-63(52,53)30-27(58-5)15-20(55-2)16-28(30)59-6/h7-16H,1-6H3.
What are the key properties of [5-[2-[1,3-dioxo-2-(2,4,6-trimethoxyphenyl)sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-trimethoxybenzenesulfonate?
[5-[2-[1,3-dioxo-2-(2,4,6-trimethoxyphenyl)sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-trimethoxybenzenesulfonate has a molecular weight of 934.75 g/mol, XLogP of 4.98, 14 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-trimethoxyphenyl)sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-trimethoxybenzenesulfonate is sourced from PubChem (CID 87581090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).