[5-[4-[2-[4-[1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate

C43H22F8N2O14S2 — CID 58288734

IUPAC[5-[4-[2-[4-[1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate
SMILESCC(C)(c1ccc(Oc2ccc3c(c2)C(=O)N(OS(=O)(=O)c2c(F)c(F)c(O)c(F)c2F)C3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)N(OS(=O)(=O)c2c(F)c(F)c(O)c(F)c2F)C3=O)cc1
InChIInChI=1S/C43H22F8N2O14S2/c1-43(2,17-3-7-19(8-4-17)64-21-11-13-23-25(15-21)41(58)52(39(23)56)66-68(60,61)37-31(48)27(44)35(54)28(45)32(37)49)18-5-9-20(10-6-18)65-22-12-14-24-26(16-22)42(59)53(40(24)57)67-69(62,63)38-33(50)29(46)36(55)30(47)34(38)51/h3-16,54-55H,1-2H3
InChIKeyPVMKTQVYUAKMNM-UHFFFAOYSA-N
MW1006.77 g/mol
LogP7.95
Rot. Bonds12

About [5-[4-[2-[4-[1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate

[5-[4-[2-[4-[1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate (PubChem CID 58288734) has the molecular formula C43H22F8N2O14S2 and a molecular weight of 1006.77 g/mol. Its IUPAC name is [5-[4-[2-[4-[1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate.

Molecular Properties

Compound Name[5-[4-[2-[4-[1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate
PubChem CID58288734
Molecular FormulaC43H22F8N2O14S2
Molecular Weight1006.77 g/mol
Exact Mass1006.04
IUPAC Name[5-[4-[2-[4-[1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate
SMILESCC(C)(c1ccc(Oc2ccc3c(c2)C(=O)N(OS(=O)(=O)c2c(F)c(F)c(O)c(F)c2F)C3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)N(OS(=O)(=O)c2c(F)c(F)c(O)c(F)c2F)C3=O)cc1
InChIInChI=1S/C43H22F8N2O14S2/c1-43(2,17-3-7-19(8-4-17)64-21-11-13-23-25(15-21)41(58)52(39(23)56)66-68(60,61)37-31(48)27(44)35(54)28(45)32(37)49)18-5-9-20(10-6-18)65-22-12-14-24-26(16-22)42(59)53(40(24)57)67-69(62,63)38-33(50)29(46)36(55)30(47)34(38)51/h3-16,54-55H,1-2H3
InChIKeyPVMKTQVYUAKMNM-UHFFFAOYSA-N
XLogP7.95
TPSA220.42 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001006.77
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [5-[4-[2-[4-[1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[4-[2-[4-[1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate?
The IUPAC name of [5-[4-[2-[4-[1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate (CID 58288734) is [5-[4-[2-[4-[1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate.
What is the SMILES notation for [5-[4-[2-[4-[1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate?
The canonical SMILES for [5-[4-[2-[4-[1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate is CC(C)(c1ccc(Oc2ccc3c(c2)C(=O)N(OS(=O)(=O)c2c(F)c(F)c(O)c(F)c2F)C3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)N(OS(=O)(=O)c2c(F)c(F)c(O)c(F)c2F)C3=O)cc1.
What is the InChIKey of [5-[4-[2-[4-[1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate?
The InChIKey is PVMKTQVYUAKMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H22F8N2O14S2/c1-43(2,17-3-7-19(8-4-17)64-21-11-13-23-25(15-21)41(58)52(39(23)56)66-68(60,61)37-31(48)27(44)35(54)28(45)32(37)49)18-5-9-20(10-6-18)65-22-12-14-24-26(16-22)42(59)53(40(24)57)67-69(62,63)38-33(50)29(46)36(55)30(47)34(38)51/h3-16,54-55H,1-2H3.
What are the key properties of [5-[4-[2-[4-[1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate?
[5-[4-[2-[4-[1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate has a molecular weight of 1006.77 g/mol, XLogP of 7.95, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[2-[4-[1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate is sourced from PubChem (CID 58288734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).