tert-butyl 2-[4-[3-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]-5-(4-hydroxyphenyl)phenyl]phenoxy]acetate

C33H27F7O9S2 — CID 87413288

IUPACtert-butyl 2-[4-[3-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]-5-(4-hydroxyphenyl)phenyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(-c2cc(-c3ccc(O)cc3)cc(-c3ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)F)cc3)c2)cc1
InChIInChI=1S/C33H27F7O9S2/c1-30(2,3)48-29(42)19-47-27-12-6-21(7-13-27)24-16-23(20-4-10-26(41)11-5-20)17-25(18-24)22-8-14-28(15-9-22)49-51(45,46)33(38,39)31(34,35)32(36,37)50(40,43)44/h4-18,41H,19H2,1-3H3
InChIKeyHCBOMJFHLGZRNB-UHFFFAOYSA-N
MW764.69 g/mol
LogP7.94
Rot. Bonds12

About tert-butyl 2-[4-[3-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]-5-(4-hydroxyphenyl)phenyl]phenoxy]acetate

tert-butyl 2-[4-[3-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]-5-(4-hydroxyphenyl)phenyl]phenoxy]acetate (PubChem CID 87413288) has the molecular formula C33H27F7O9S2 and a molecular weight of 764.69 g/mol. Its IUPAC name is tert-butyl 2-[4-[3-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]-5-(4-hydroxyphenyl)phenyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[3-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]-5-(4-hydroxyphenyl)phenyl]phenoxy]acetate
PubChem CID87413288
Molecular FormulaC33H27F7O9S2
Molecular Weight764.69 g/mol
Exact Mass764.10
IUPAC Nametert-butyl 2-[4-[3-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]-5-(4-hydroxyphenyl)phenyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(-c2cc(-c3ccc(O)cc3)cc(-c3ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)F)cc3)c2)cc1
InChIInChI=1S/C33H27F7O9S2/c1-30(2,3)48-29(42)19-47-27-12-6-21(7-13-27)24-16-23(20-4-10-26(41)11-5-20)17-25(18-24)22-8-14-28(15-9-22)49-51(45,46)33(38,39)31(34,35)32(36,37)50(40,43)44/h4-18,41H,19H2,1-3H3
InChIKeyHCBOMJFHLGZRNB-UHFFFAOYSA-N
XLogP7.94
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.69
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[3-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]-5-(4-hydroxyphenyl)phenyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[3-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]-5-(4-hydroxyphenyl)phenyl]phenoxy]acetate (CID 87413288) is tert-butyl 2-[4-[3-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]-5-(4-hydroxyphenyl)phenyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[3-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]-5-(4-hydroxyphenyl)phenyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[3-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]-5-(4-hydroxyphenyl)phenyl]phenoxy]acetate is CC(C)(C)OC(=O)COc1ccc(-c2cc(-c3ccc(O)cc3)cc(-c3ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)F)cc3)c2)cc1.
What is the InChIKey of tert-butyl 2-[4-[3-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]-5-(4-hydroxyphenyl)phenyl]phenoxy]acetate?
The InChIKey is HCBOMJFHLGZRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F7O9S2/c1-30(2,3)48-29(42)19-47-27-12-6-21(7-13-27)24-16-23(20-4-10-26(41)11-5-20)17-25(18-24)22-8-14-28(15-9-22)49-51(45,46)33(38,39)31(34,35)32(36,37)50(40,43)44/h4-18,41H,19H2,1-3H3.
What are the key properties of tert-butyl 2-[4-[3-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]-5-(4-hydroxyphenyl)phenyl]phenoxy]acetate?
tert-butyl 2-[4-[3-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]-5-(4-hydroxyphenyl)phenyl]phenoxy]acetate has a molecular weight of 764.69 g/mol, XLogP of 7.94, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[3-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]-5-(4-hydroxyphenyl)phenyl]phenoxy]acetate is sourced from PubChem (CID 87413288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).