[2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate;(2,2-difluoro-2-methylsulfonylethyl) cyclohexanecarboxylate;4-[diphenyl(trifluoromethylsulfonyl)methyl]phenol

C58H59F7O12S3 — CID 157146303

IUPAC[2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate;(2,2-difluoro-2-methylsulfonylethyl) cyclohexanecarboxylate;4-[diphenyl(trifluoromethylsulfonyl)methyl]phenol
SMILESCS(=O)(=O)C(F)(F)COC(=O)C1CCCCC1.O=C(OCC(F)(F)S(=O)(=O)C(c1ccccc1)(c1ccccc1)c1ccc(O)cc1)C1CCCCC1.O=S(=O)(C(F)(F)F)C(c1ccccc1)(c1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C28H28F2O5S.C20H15F3O3S.C10H16F2O4S/c29-27(30,20-35-26(32)21-10-4-1-5-11-21)36(33,34)28(22-12-6-2-7-13-22,23-14-8-3-9-15-23)24-16-18-25(31)19-17-24;21-20(22,23)27(25,26)19(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-18(24)14-12-17;1-17(14,15)10(11,12)7-16-9(13)8-5-3-2-4-6-8/h2-3,6-9,12-19,21,31H,1,4-5,10-11,20H2;1-14,24H;8H,2-7H2,1H3
InChIKeyAKSWLJAZKSGNDP-UHFFFAOYSA-N
MW1177.28 g/mol
LogP12.18
Rot. Bonds16

About [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate;(2,2-difluoro-2-methylsulfonylethyl) cyclohexanecarboxylate;4-[diphenyl(trifluoromethylsulfonyl)methyl]phenol

[2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate;(2,2-difluoro-2-methylsulfonylethyl) cyclohexanecarboxylate;4-[diphenyl(trifluoromethylsulfonyl)methyl]phenol (PubChem CID 157146303) has the molecular formula C58H59F7O12S3 and a molecular weight of 1177.28 g/mol. Its IUPAC name is [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate;(2,2-difluoro-2-methylsulfonylethyl) cyclohexanecarboxylate;4-[diphenyl(trifluoromethylsulfonyl)methyl]phenol.

Molecular Properties

Compound Name[2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate;(2,2-difluoro-2-methylsulfonylethyl) cyclohexanecarboxylate;4-[diphenyl(trifluoromethylsulfonyl)methyl]phenol
PubChem CID157146303
Molecular FormulaC58H59F7O12S3
Molecular Weight1177.28 g/mol
Exact Mass1176.31
IUPAC Name[2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate;(2,2-difluoro-2-methylsulfonylethyl) cyclohexanecarboxylate;4-[diphenyl(trifluoromethylsulfonyl)methyl]phenol
SMILESCS(=O)(=O)C(F)(F)COC(=O)C1CCCCC1.O=C(OCC(F)(F)S(=O)(=O)C(c1ccccc1)(c1ccccc1)c1ccc(O)cc1)C1CCCCC1.O=S(=O)(C(F)(F)F)C(c1ccccc1)(c1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C28H28F2O5S.C20H15F3O3S.C10H16F2O4S/c29-27(30,20-35-26(32)21-10-4-1-5-11-21)36(33,34)28(22-12-6-2-7-13-22,23-14-8-3-9-15-23)24-16-18-25(31)19-17-24;21-20(22,23)27(25,26)19(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-18(24)14-12-17;1-17(14,15)10(11,12)7-16-9(13)8-5-3-2-4-6-8/h2-3,6-9,12-19,21,31H,1,4-5,10-11,20H2;1-14,24H;8H,2-7H2,1H3
InChIKeyAKSWLJAZKSGNDP-UHFFFAOYSA-N
XLogP12.18
TPSA195.48 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001177.28
LogP ≤ 512.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[2,2-Difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 59360504
[2,2-Difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] propanoate
CID 59360511
[2,2-Difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate
CID 59360514
[2,2-Difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] adamantane-1-carboxylate
CID 59360519
[2,2-Difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] benzoate
CID 59360521
4-[4-[(2-Ethyl-2-adamantyl)oxycarbonyl]-8-(4-hydroxyphenyl)-2,2-dimethyl-6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]decanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 87066017
Adamantane-1-carboxylic acid-2,2-difluoro-2-sulfo-ethyl ester diphenyl-4-hydroxyphenylsulfonium salt
CID 87529619
Ethyl 2-[4-(4-hydroxyphenyl)cyclohexyl]acetate;ethyl 2-[4-(4-methylphenyl)cyclohexyl]acetate;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 157584456
4-Butan-2-ylbenzenesulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-2,2-difluoropropane-1-sulfonic acid;1,1-difluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate;tris(triphenylsulfanium)
CID 157759465
4-Butan-2-ylphenol;[2-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2-tetrafluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;tert-butyl 2,2-dimethylbutanoate;(4-hydroxyphenyl)-diphenylsulfanium;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate
CID 157794855
Bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[cyclohexyl(phenyl)methyl] 2,2-dimethylbutanoate;methane;1-[4-(trifluoromethyl)phenyl]ethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium)
CID 158106544
4-Butan-2-ylphenol;bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);methane;(2-methyl-1-phenylpropyl) 2,2-dimethylbutanoate;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium)
CID 158199401

Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate;(2,2-difluoro-2-methylsulfonylethyl) cyclohexanecarboxylate;4-[diphenyl(trifluoromethylsulfonyl)methyl]phenol?
The IUPAC name of [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate;(2,2-difluoro-2-methylsulfonylethyl) cyclohexanecarboxylate;4-[diphenyl(trifluoromethylsulfonyl)methyl]phenol (CID 157146303) is [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate;(2,2-difluoro-2-methylsulfonylethyl) cyclohexanecarboxylate;4-[diphenyl(trifluoromethylsulfonyl)methyl]phenol.
What is the SMILES notation for [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate;(2,2-difluoro-2-methylsulfonylethyl) cyclohexanecarboxylate;4-[diphenyl(trifluoromethylsulfonyl)methyl]phenol?
The canonical SMILES for [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate;(2,2-difluoro-2-methylsulfonylethyl) cyclohexanecarboxylate;4-[diphenyl(trifluoromethylsulfonyl)methyl]phenol is CS(=O)(=O)C(F)(F)COC(=O)C1CCCCC1.O=C(OCC(F)(F)S(=O)(=O)C(c1ccccc1)(c1ccccc1)c1ccc(O)cc1)C1CCCCC1.O=S(=O)(C(F)(F)F)C(c1ccccc1)(c1ccccc1)c1ccc(O)cc1.
What is the InChIKey of [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate;(2,2-difluoro-2-methylsulfonylethyl) cyclohexanecarboxylate;4-[diphenyl(trifluoromethylsulfonyl)methyl]phenol?
The InChIKey is AKSWLJAZKSGNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2O5S.C20H15F3O3S.C10H16F2O4S/c29-27(30,20-35-26(32)21-10-4-1-5-11-21)36(33,34)28(22-12-6-2-7-13-22,23-14-8-3-9-15-23)24-16-18-25(31)19-17-24;21-20(22,23)27(25,26)19(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-18(24)14-12-17;1-17(14,15)10(11,12)7-16-9(13)8-5-3-2-4-6-8/h2-3,6-9,12-19,21,31H,1,4-5,10-11,20H2;1-14,24H;8H,2-7H2,1H3.
What are the key properties of [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate;(2,2-difluoro-2-methylsulfonylethyl) cyclohexanecarboxylate;4-[diphenyl(trifluoromethylsulfonyl)methyl]phenol?
[2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate;(2,2-difluoro-2-methylsulfonylethyl) cyclohexanecarboxylate;4-[diphenyl(trifluoromethylsulfonyl)methyl]phenol has a molecular weight of 1177.28 g/mol, XLogP of 12.18, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate;(2,2-difluoro-2-methylsulfonylethyl) cyclohexanecarboxylate;4-[diphenyl(trifluoromethylsulfonyl)methyl]phenol is sourced from PubChem (CID 157146303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).