2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethenoxy]phenyl]-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonic acid

C46H44F4O13S — CID 89361526

IUPAC2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethenoxy]phenyl]-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonic acid
SMILESCC(C)(C)OC(=O)O/C=C\Oc1ccc(-c2cc(-c3ccc(OCCOC(=O)OC(C)(C)C)cc3)cc(-c3ccc(OCCOc4c(F)c(F)c(S(=O)(=O)O)c(F)c4F)cc3)c2)cc1
InChIInChI=1S/C46H44F4O13S/c1-45(2,3)62-43(51)60-23-20-57-35-15-9-29(10-16-35)32-25-31(26-33(27-32)30-11-17-36(18-12-30)58-21-24-61-44(52)63-46(4,5)6)28-7-13-34(14-8-28)56-19-22-59-41-37(47)39(49)42(64(53,54)55)40(50)38(41)48/h7-18,20,23,25-27H,19,21-22,24H2,1-6H3,(H,53,54,55)/b23-20-
InChIKeyUNCCBMRUANHNCE-ATJXCDBQSA-N
MW912.90 g/mol
LogP11.08
Rot. Bonds16

About 2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethenoxy]phenyl]-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonic acid

2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethenoxy]phenyl]-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonic acid (PubChem CID 89361526) has the molecular formula C46H44F4O13S and a molecular weight of 912.90 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethenoxy]phenyl]-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethenoxy]phenyl]-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonic acid
PubChem CID89361526
Molecular FormulaC46H44F4O13S
Molecular Weight912.90 g/mol
Exact Mass912.24
IUPAC Name2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethenoxy]phenyl]-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonic acid
SMILESCC(C)(C)OC(=O)O/C=C\Oc1ccc(-c2cc(-c3ccc(OCCOC(=O)OC(C)(C)C)cc3)cc(-c3ccc(OCCOc4c(F)c(F)c(S(=O)(=O)O)c(F)c4F)cc3)c2)cc1
InChIInChI=1S/C46H44F4O13S/c1-45(2,3)62-43(51)60-23-20-57-35-15-9-29(10-16-35)32-25-31(26-33(27-32)30-11-17-36(18-12-30)58-21-24-61-44(52)63-46(4,5)6)28-7-13-34(14-8-28)56-19-22-59-41-37(47)39(49)42(64(53,54)55)40(50)38(41)48/h7-18,20,23,25-27H,19,21-22,24H2,1-6H3,(H,53,54,55)/b23-20-
InChIKeyUNCCBMRUANHNCE-ATJXCDBQSA-N
XLogP11.08
TPSA162.35 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.90
LogP ≤ 511.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethenoxy]phenyl]-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethenoxy]phenyl]-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethenoxy]phenyl]-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonic acid (CID 89361526) is 2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethenoxy]phenyl]-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethenoxy]phenyl]-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethenoxy]phenyl]-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonic acid is CC(C)(C)OC(=O)O/C=C\Oc1ccc(-c2cc(-c3ccc(OCCOC(=O)OC(C)(C)C)cc3)cc(-c3ccc(OCCOc4c(F)c(F)c(S(=O)(=O)O)c(F)c4F)cc3)c2)cc1.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethenoxy]phenyl]-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonic acid?
The InChIKey is UNCCBMRUANHNCE-ATJXCDBQSA-N. The full InChI is InChI=1S/C46H44F4O13S/c1-45(2,3)62-43(51)60-23-20-57-35-15-9-29(10-16-35)32-25-31(26-33(27-32)30-11-17-36(18-12-30)58-21-24-61-44(52)63-46(4,5)6)28-7-13-34(14-8-28)56-19-22-59-41-37(47)39(49)42(64(53,54)55)40(50)38(41)48/h7-18,20,23,25-27H,19,21-22,24H2,1-6H3,(H,53,54,55)/b23-20-.
What are the key properties of 2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethenoxy]phenyl]-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonic acid?
2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethenoxy]phenyl]-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonic acid has a molecular weight of 912.90 g/mol, XLogP of 11.08, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethenoxy]phenyl]-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonic acid is sourced from PubChem (CID 89361526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).