[5-[2-[2-(3,4-dimethoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 3,4-dimethoxybenzenesulfonate

C35H24F6N2O14S2 — CID 87581605

IUPAC[5-[2-[2-(3,4-dimethoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 3,4-dimethoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)ON2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(OS(=O)(=O)c4ccc(OC)c(OC)c4)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)cc1OC
InChIInChI=1S/C35H24F6N2O14S2/c1-52-25-11-7-19(15-27(25)54-3)58(48,49)56-42-29(44)21-9-5-17(13-23(21)31(42)46)33(34(36,37)38,35(39,40)41)18-6-10-22-24(14-18)32(47)43(30(22)45)57-59(50,51)20-8-12-26(53-2)28(16-20)55-4/h5-16H,1-4H3
InChIKeyWJPLVXTULFRKEI-UHFFFAOYSA-N
MW874.70 g/mol
LogP4.96
Rot. Bonds12

About [5-[2-[2-(3,4-dimethoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 3,4-dimethoxybenzenesulfonate

[5-[2-[2-(3,4-dimethoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 3,4-dimethoxybenzenesulfonate (PubChem CID 87581605) has the molecular formula C35H24F6N2O14S2 and a molecular weight of 874.70 g/mol. Its IUPAC name is [5-[2-[2-(3,4-dimethoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 3,4-dimethoxybenzenesulfonate.

Molecular Properties

Compound Name[5-[2-[2-(3,4-dimethoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 3,4-dimethoxybenzenesulfonate
PubChem CID87581605
Molecular FormulaC35H24F6N2O14S2
Molecular Weight874.70 g/mol
Exact Mass874.06
IUPAC Name[5-[2-[2-(3,4-dimethoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 3,4-dimethoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)ON2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(OS(=O)(=O)c4ccc(OC)c(OC)c4)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)cc1OC
InChIInChI=1S/C35H24F6N2O14S2/c1-52-25-11-7-19(15-27(25)54-3)58(48,49)56-42-29(44)21-9-5-17(13-23(21)31(42)46)33(34(36,37)38,35(39,40)41)18-6-10-22-24(14-18)32(47)43(30(22)45)57-59(50,51)20-8-12-26(53-2)28(16-20)55-4/h5-16H,1-4H3
InChIKeyWJPLVXTULFRKEI-UHFFFAOYSA-N
XLogP4.96
TPSA198.42 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.70
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [5-[2-[2-(3,4-dimethoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 3,4-dimethoxybenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[2-[2-(3,4-dimethoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 3,4-dimethoxybenzenesulfonate?
The IUPAC name of [5-[2-[2-(3,4-dimethoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 3,4-dimethoxybenzenesulfonate (CID 87581605) is [5-[2-[2-(3,4-dimethoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 3,4-dimethoxybenzenesulfonate.
What is the SMILES notation for [5-[2-[2-(3,4-dimethoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 3,4-dimethoxybenzenesulfonate?
The canonical SMILES for [5-[2-[2-(3,4-dimethoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 3,4-dimethoxybenzenesulfonate is COc1ccc(S(=O)(=O)ON2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(OS(=O)(=O)c4ccc(OC)c(OC)c4)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)cc1OC.
What is the InChIKey of [5-[2-[2-(3,4-dimethoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 3,4-dimethoxybenzenesulfonate?
The InChIKey is WJPLVXTULFRKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24F6N2O14S2/c1-52-25-11-7-19(15-27(25)54-3)58(48,49)56-42-29(44)21-9-5-17(13-23(21)31(42)46)33(34(36,37)38,35(39,40)41)18-6-10-22-24(14-18)32(47)43(30(22)45)57-59(50,51)20-8-12-26(53-2)28(16-20)55-4/h5-16H,1-4H3.
What are the key properties of [5-[2-[2-(3,4-dimethoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 3,4-dimethoxybenzenesulfonate?
[5-[2-[2-(3,4-dimethoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 3,4-dimethoxybenzenesulfonate has a molecular weight of 874.70 g/mol, XLogP of 4.96, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[2-(3,4-dimethoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 3,4-dimethoxybenzenesulfonate is sourced from PubChem (CID 87581605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).