2,2-difluoro-5-[2-[4-[3-(4-hydroxyphenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]phenyl]phenoxy]acetyl]oxypentane-1-sulfonate;triphenylsulfanium

C54H50F2O10S2 — CID 157363241

IUPAC2,2-difluoro-5-[2-[4-[3-(4-hydroxyphenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]phenyl]phenoxy]acetyl]oxypentane-1-sulfonate;triphenylsulfanium
SMILESCC(C)(C)OC(=O)Oc1ccc(-c2cc(-c3ccc(O)cc3)cc(-c3ccc(OCC(=O)OCCCC(F)(F)CS(=O)(=O)[O-])cc3)c2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H36F2O10S.C18H15S/c1-35(2,3)48-34(41)47-32-15-9-26(10-16-32)29-20-27(24-5-11-30(39)12-6-24)19-28(21-29)25-7-13-31(14-8-25)46-22-33(40)45-18-4-17-36(37,38)23-49(42,43)44;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h5-16,19-21,39H,4,17-18,22-23H2,1-3H3,(H,42,43,44);1-15H/q;+1/p-1
InChIKeyBIWOPDUFPLIEEM-UHFFFAOYSA-M
MW961.11 g/mol
LogP12.37
Rot. Bonds16

About 2,2-difluoro-5-[2-[4-[3-(4-hydroxyphenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]phenyl]phenoxy]acetyl]oxypentane-1-sulfonate;triphenylsulfanium

2,2-difluoro-5-[2-[4-[3-(4-hydroxyphenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]phenyl]phenoxy]acetyl]oxypentane-1-sulfonate;triphenylsulfanium (PubChem CID 157363241) has the molecular formula C54H50F2O10S2 and a molecular weight of 961.11 g/mol. Its IUPAC name is 2,2-difluoro-5-[2-[4-[3-(4-hydroxyphenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]phenyl]phenoxy]acetyl]oxypentane-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name2,2-difluoro-5-[2-[4-[3-(4-hydroxyphenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]phenyl]phenoxy]acetyl]oxypentane-1-sulfonate;triphenylsulfanium
PubChem CID157363241
Molecular FormulaC54H50F2O10S2
Molecular Weight961.11 g/mol
Exact Mass960.28
IUPAC Name2,2-difluoro-5-[2-[4-[3-(4-hydroxyphenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]phenyl]phenoxy]acetyl]oxypentane-1-sulfonate;triphenylsulfanium
SMILESCC(C)(C)OC(=O)Oc1ccc(-c2cc(-c3ccc(O)cc3)cc(-c3ccc(OCC(=O)OCCCC(F)(F)CS(=O)(=O)[O-])cc3)c2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H36F2O10S.C18H15S/c1-35(2,3)48-34(41)47-32-15-9-26(10-16-32)29-20-27(24-5-11-30(39)12-6-24)19-28(21-29)25-7-13-31(14-8-25)46-22-33(40)45-18-4-17-36(37,38)23-49(42,43)44;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h5-16,19-21,39H,4,17-18,22-23H2,1-3H3,(H,42,43,44);1-15H/q;+1/p-1
InChIKeyBIWOPDUFPLIEEM-UHFFFAOYSA-M
XLogP12.37
TPSA148.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.11
LogP ≤ 512.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2,2-difluoro-5-[2-[4-[3-(4-hydroxyphenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]phenyl]phenoxy]acetyl]oxypentane-1-sulfonate;triphenylsulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[[Dihydroxy(oxo)-lambda6-sulfanylidene]-diphenyl-(trifluoromethyl)-lambda6-sulfanyl]phenoxy]ethyl 2-[4-[2-[2,4-dihydroxy-5-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]acetate
CID 57954155
[4-[3-[4-[2-[2-[4-[[Dihydroxy(oxo)-lambda6-sulfanylidene]-diphenyl-(trifluoromethyl)-lambda6-sulfanyl]phenoxy]ethoxy]-2-oxoethoxy]phenyl]-5-(4-hydroxyphenyl)phenyl]phenyl] 3,3-dimethylbutanoate
CID 57954160
5-[2-[4-[3,5-Bis(4-hydroxyphenyl)phenyl]phenoxy]acetyl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonic acid
CID 57954164
2-[4-[[Dihydroxy(oxo)-lambda6-sulfanylidene]-diphenyl-(trifluoromethyl)-lambda6-sulfanyl]phenoxy]ethyl 2-[4-[3,5-bis(4-hydroxyphenyl)phenyl]phenoxy]acetate
CID 57954179
1,1,2,2-Tetrafluoro-5-[2-[4-[3-(4-hydroxyphenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]phenyl]phenoxy]acetyl]oxypentane-1-sulfonic acid
CID 57954200
2-[2-(4-Benzylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 58333690
2,3,5-Trifluoro-4-[2-[4-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]-5-[4-[2-[1-[(2-methylpropan-2-yl)oxy]ethenoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate
CID 59554736
2,3,5-Trifluoro-4-[2-[4-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]-5-[4-[2-[1-[(2-methylpropan-2-yl)oxy]ethenoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonic acid
CID 59554737
Benzhydrylsulfanylbenzene;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid
CID 87386427
Tert-butyl 2-[4-[3-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]-5-(4-hydroxyphenyl)phenyl]phenoxy]acetate
CID 87413288
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
2-[4-[[Dihydroxy(oxo)-lambda6-sulfanylidene]-diphenyl-(trifluoromethyl)-lambda6-sulfanyl]phenoxy]ethyl 2-[4-[3-(4-hydroxyphenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]phenyl]phenoxy]acetate
CID 89530285

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-5-[2-[4-[3-(4-hydroxyphenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]phenyl]phenoxy]acetyl]oxypentane-1-sulfonate;triphenylsulfanium?
The IUPAC name of 2,2-difluoro-5-[2-[4-[3-(4-hydroxyphenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]phenyl]phenoxy]acetyl]oxypentane-1-sulfonate;triphenylsulfanium (CID 157363241) is 2,2-difluoro-5-[2-[4-[3-(4-hydroxyphenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]phenyl]phenoxy]acetyl]oxypentane-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for 2,2-difluoro-5-[2-[4-[3-(4-hydroxyphenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]phenyl]phenoxy]acetyl]oxypentane-1-sulfonate;triphenylsulfanium?
The canonical SMILES for 2,2-difluoro-5-[2-[4-[3-(4-hydroxyphenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]phenyl]phenoxy]acetyl]oxypentane-1-sulfonate;triphenylsulfanium is CC(C)(C)OC(=O)Oc1ccc(-c2cc(-c3ccc(O)cc3)cc(-c3ccc(OCC(=O)OCCCC(F)(F)CS(=O)(=O)[O-])cc3)c2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2,2-difluoro-5-[2-[4-[3-(4-hydroxyphenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]phenyl]phenoxy]acetyl]oxypentane-1-sulfonate;triphenylsulfanium?
The InChIKey is BIWOPDUFPLIEEM-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H36F2O10S.C18H15S/c1-35(2,3)48-34(41)47-32-15-9-26(10-16-32)29-20-27(24-5-11-30(39)12-6-24)19-28(21-29)25-7-13-31(14-8-25)46-22-33(40)45-18-4-17-36(37,38)23-49(42,43)44;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h5-16,19-21,39H,4,17-18,22-23H2,1-3H3,(H,42,43,44);1-15H/q;+1/p-1.
What are the key properties of 2,2-difluoro-5-[2-[4-[3-(4-hydroxyphenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]phenyl]phenoxy]acetyl]oxypentane-1-sulfonate;triphenylsulfanium?
2,2-difluoro-5-[2-[4-[3-(4-hydroxyphenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]phenyl]phenoxy]acetyl]oxypentane-1-sulfonate;triphenylsulfanium has a molecular weight of 961.11 g/mol, XLogP of 12.37, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-5-[2-[4-[3-(4-hydroxyphenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]phenyl]phenoxy]acetyl]oxypentane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 157363241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).