1,1,2,2,3,3-hexafluoro-3-[4-[3-(4-hydroxyphenyl)-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenyl]phenoxy]sulfonylpropane-1-sulfonic acid

C33H28F6O10S2 — CID 87413289

IUPAC1,1,2,2,3,3-hexafluoro-3-[4-[3-(4-hydroxyphenyl)-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenyl]phenoxy]sulfonylpropane-1-sulfonic acid
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)O)cc3)c2)cc1
InChIInChI=1S/C33H28F6O10S2/c1-30(2,3)48-29(41)19-47-27-12-6-21(7-13-27)24-16-23(20-4-10-26(40)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(42,43)44/h4-18,40H,19H2,1-3H3,(H,42,43,44)
InChIKeyZVCCVGWGCSWJBA-UHFFFAOYSA-N
MW762.70 g/mol
LogP7.53
Rot. Bonds12

About 1,1,2,2,3,3-hexafluoro-3-[4-[3-(4-hydroxyphenyl)-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenyl]phenoxy]sulfonylpropane-1-sulfonic acid

1,1,2,2,3,3-hexafluoro-3-[4-[3-(4-hydroxyphenyl)-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenyl]phenoxy]sulfonylpropane-1-sulfonic acid (PubChem CID 87413289) has the molecular formula C33H28F6O10S2 and a molecular weight of 762.70 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-[4-[3-(4-hydroxyphenyl)-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenyl]phenoxy]sulfonylpropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-[4-[3-(4-hydroxyphenyl)-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenyl]phenoxy]sulfonylpropane-1-sulfonic acid
PubChem CID87413289
Molecular FormulaC33H28F6O10S2
Molecular Weight762.70 g/mol
Exact Mass762.10
IUPAC Name1,1,2,2,3,3-hexafluoro-3-[4-[3-(4-hydroxyphenyl)-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenyl]phenoxy]sulfonylpropane-1-sulfonic acid
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)O)cc3)c2)cc1
InChIInChI=1S/C33H28F6O10S2/c1-30(2,3)48-29(41)19-47-27-12-6-21(7-13-27)24-16-23(20-4-10-26(40)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(42,43)44/h4-18,40H,19H2,1-3H3,(H,42,43,44)
InChIKeyZVCCVGWGCSWJBA-UHFFFAOYSA-N
XLogP7.53
TPSA153.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.70
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[4-[3-(4-hydroxyphenyl)-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenyl]phenoxy]sulfonylpropane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[4-[3-(4-hydroxyphenyl)-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenyl]phenoxy]sulfonylpropane-1-sulfonic acid (CID 87413289) is 1,1,2,2,3,3-hexafluoro-3-[4-[3-(4-hydroxyphenyl)-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenyl]phenoxy]sulfonylpropane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-[4-[3-(4-hydroxyphenyl)-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenyl]phenoxy]sulfonylpropane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-[4-[3-(4-hydroxyphenyl)-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenyl]phenoxy]sulfonylpropane-1-sulfonic acid 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)O)cc3)c2)cc1.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-[4-[3-(4-hydroxyphenyl)-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenyl]phenoxy]sulfonylpropane-1-sulfonic acid?
The InChIKey is ZVCCVGWGCSWJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F6O10S2/c1-30(2,3)48-29(41)19-47-27-12-6-21(7-13-27)24-16-23(20-4-10-26(40)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(42,43)44/h4-18,40H,19H2,1-3H3,(H,42,43,44).
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-[4-[3-(4-hydroxyphenyl)-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenyl]phenoxy]sulfonylpropane-1-sulfonic acid?
1,1,2,2,3,3-hexafluoro-3-[4-[3-(4-hydroxyphenyl)-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenyl]phenoxy]sulfonylpropane-1-sulfonic acid has a molecular weight of 762.70 g/mol, XLogP of 7.53, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-3-[4-[3-(4-hydroxyphenyl)-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenyl]phenoxy]sulfonylpropane-1-sulfonic acid is sourced from PubChem (CID 87413289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).