[5-[2-[2-(2,5-dimethylphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,5-dimethylbenzenesulfonate

C35H24F6N2O10S2 — CID 87581158

IUPAC[5-[2-[2-(2,5-dimethylphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,5-dimethylbenzenesulfonate
SMILESCc1ccc(C)c(S(=O)(=O)ON2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(OS(=O)(=O)c4cc(C)ccc4C)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1
InChIInChI=1S/C35H24F6N2O10S2/c1-17-5-7-19(3)27(13-17)54(48,49)52-42-29(44)23-11-9-21(15-25(23)31(42)46)33(34(36,37)38,35(39,40)41)22-10-12-24-26(16-22)32(47)43(30(24)45)53-55(50,51)28-14-18(2)6-8-20(28)4/h5-16H,1-4H3
InChIKeyZYLMUOFVIPEIGU-UHFFFAOYSA-N
MW810.70 g/mol
LogP6.16
Rot. Bonds8

About [5-[2-[2-(2,5-dimethylphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,5-dimethylbenzenesulfonate

[5-[2-[2-(2,5-dimethylphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,5-dimethylbenzenesulfonate (PubChem CID 87581158) has the molecular formula C35H24F6N2O10S2 and a molecular weight of 810.70 g/mol. Its IUPAC name is [5-[2-[2-(2,5-dimethylphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,5-dimethylbenzenesulfonate.

Molecular Properties

Compound Name[5-[2-[2-(2,5-dimethylphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,5-dimethylbenzenesulfonate
PubChem CID87581158
Molecular FormulaC35H24F6N2O10S2
Molecular Weight810.70 g/mol
Exact Mass810.08
IUPAC Name[5-[2-[2-(2,5-dimethylphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,5-dimethylbenzenesulfonate
SMILESCc1ccc(C)c(S(=O)(=O)ON2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(OS(=O)(=O)c4cc(C)ccc4C)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1
InChIInChI=1S/C35H24F6N2O10S2/c1-17-5-7-19(3)27(13-17)54(48,49)52-42-29(44)23-11-9-21(15-25(23)31(42)46)33(34(36,37)38,35(39,40)41)22-10-12-24-26(16-22)32(47)43(30(24)45)53-55(50,51)28-14-18(2)6-8-20(28)4/h5-16H,1-4H3
InChIKeyZYLMUOFVIPEIGU-UHFFFAOYSA-N
XLogP6.16
TPSA161.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.70
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [5-[2-[2-(2,5-dimethylphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,5-dimethylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[2-[2-(2,5-dimethylphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,5-dimethylbenzenesulfonate?
The IUPAC name of [5-[2-[2-(2,5-dimethylphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,5-dimethylbenzenesulfonate (CID 87581158) is [5-[2-[2-(2,5-dimethylphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,5-dimethylbenzenesulfonate.
What is the SMILES notation for [5-[2-[2-(2,5-dimethylphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,5-dimethylbenzenesulfonate?
The canonical SMILES for [5-[2-[2-(2,5-dimethylphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,5-dimethylbenzenesulfonate is Cc1ccc(C)c(S(=O)(=O)ON2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(OS(=O)(=O)c4cc(C)ccc4C)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1.
What is the InChIKey of [5-[2-[2-(2,5-dimethylphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,5-dimethylbenzenesulfonate?
The InChIKey is ZYLMUOFVIPEIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24F6N2O10S2/c1-17-5-7-19(3)27(13-17)54(48,49)52-42-29(44)23-11-9-21(15-25(23)31(42)46)33(34(36,37)38,35(39,40)41)22-10-12-24-26(16-22)32(47)43(30(24)45)53-55(50,51)28-14-18(2)6-8-20(28)4/h5-16H,1-4H3.
What are the key properties of [5-[2-[2-(2,5-dimethylphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,5-dimethylbenzenesulfonate?
[5-[2-[2-(2,5-dimethylphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,5-dimethylbenzenesulfonate has a molecular weight of 810.70 g/mol, XLogP of 6.16, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[2-(2,5-dimethylphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,5-dimethylbenzenesulfonate is sourced from PubChem (CID 87581158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).