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

C50H47F7O12S3 — CID 160986234

IUPAC[2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] propanoate;(2,2-difluoro-2-methylsulfonylethyl) propanoate;4-[diphenyl(trifluoromethylsulfonyl)methyl]phenol
SMILESCCC(=O)OCC(F)(F)S(=O)(=O)C(c1ccccc1)(c1ccccc1)c1ccc(O)cc1.CCC(=O)OCC(F)(F)S(C)(=O)=O.O=S(=O)(C(F)(F)F)C(c1ccccc1)(c1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C24H22F2O5S.C20H15F3O3S.C6H10F2O4S/c1-2-22(28)31-17-23(25,26)32(29,30)24(18-9-5-3-6-10-18,19-11-7-4-8-12-19)20-13-15-21(27)16-14-20;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;1-3-5(9)12-4-6(7,8)13(2,10)11/h3-16,27H,2,17H2,1H3;1-14,24H;3-4H2,1-2H3
InChIKeyTUAASXNAGCIMAT-UHFFFAOYSA-N
MW1069.10 g/mol
LogP9.84
Rot. Bonds16

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

[2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] propanoate;(2,2-difluoro-2-methylsulfonylethyl) propanoate;4-[diphenyl(trifluoromethylsulfonyl)methyl]phenol (PubChem CID 160986234) has the molecular formula C50H47F7O12S3 and a molecular weight of 1069.10 g/mol. Its IUPAC name is [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] propanoate;(2,2-difluoro-2-methylsulfonylethyl) propanoate;4-[diphenyl(trifluoromethylsulfonyl)methyl]phenol.

Molecular Properties

Compound Name[2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] propanoate;(2,2-difluoro-2-methylsulfonylethyl) propanoate;4-[diphenyl(trifluoromethylsulfonyl)methyl]phenol
PubChem CID160986234
Molecular FormulaC50H47F7O12S3
Molecular Weight1069.10 g/mol
Exact Mass1068.21
IUPAC Name[2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] propanoate;(2,2-difluoro-2-methylsulfonylethyl) propanoate;4-[diphenyl(trifluoromethylsulfonyl)methyl]phenol
SMILESCCC(=O)OCC(F)(F)S(=O)(=O)C(c1ccccc1)(c1ccccc1)c1ccc(O)cc1.CCC(=O)OCC(F)(F)S(C)(=O)=O.O=S(=O)(C(F)(F)F)C(c1ccccc1)(c1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C24H22F2O5S.C20H15F3O3S.C6H10F2O4S/c1-2-22(28)31-17-23(25,26)32(29,30)24(18-9-5-3-6-10-18,19-11-7-4-8-12-19)20-13-15-21(27)16-14-20;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;1-3-5(9)12-4-6(7,8)13(2,10)11/h3-16,27H,2,17H2,1H3;1-14,24H;3-4H2,1-2H3
InChIKeyTUAASXNAGCIMAT-UHFFFAOYSA-N
XLogP9.84
TPSA195.48 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001069.10
LogP ≤ 59.84
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] 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
1-[(Z)-1,2-diphenylbut-1-enyl]-4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]benzene;4-[(E)-1-[4-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 88343993
1,1-Difluoro-2-[[3-(4-hydroxyphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 88971573
[2,2-Difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate;(2,2-difluoro-2-methylsulfonylethyl) cyclohexanecarboxylate;4-[diphenyl(trifluoromethylsulfonyl)methyl]phenol
CID 157146303
1-[Diphenyl(trifluoromethylsulfonyl)methyl]-4-(methoxymethoxy)benzene;4-[methylsulfonyl(diphenyl)methyl]phenol
CID 157248805
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] propanoate;(2,2-difluoro-2-methylsulfonylethyl) propanoate;4-[diphenyl(trifluoromethylsulfonyl)methyl]phenol?
The IUPAC name of [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] propanoate;(2,2-difluoro-2-methylsulfonylethyl) propanoate;4-[diphenyl(trifluoromethylsulfonyl)methyl]phenol (CID 160986234) is [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] propanoate;(2,2-difluoro-2-methylsulfonylethyl) propanoate;4-[diphenyl(trifluoromethylsulfonyl)methyl]phenol.
What is the SMILES notation for [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] propanoate;(2,2-difluoro-2-methylsulfonylethyl) propanoate;4-[diphenyl(trifluoromethylsulfonyl)methyl]phenol?
The canonical SMILES for [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] propanoate;(2,2-difluoro-2-methylsulfonylethyl) propanoate;4-[diphenyl(trifluoromethylsulfonyl)methyl]phenol is CCC(=O)OCC(F)(F)S(=O)(=O)C(c1ccccc1)(c1ccccc1)c1ccc(O)cc1.CCC(=O)OCC(F)(F)S(C)(=O)=O.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] propanoate;(2,2-difluoro-2-methylsulfonylethyl) propanoate;4-[diphenyl(trifluoromethylsulfonyl)methyl]phenol?
The InChIKey is TUAASXNAGCIMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2O5S.C20H15F3O3S.C6H10F2O4S/c1-2-22(28)31-17-23(25,26)32(29,30)24(18-9-5-3-6-10-18,19-11-7-4-8-12-19)20-13-15-21(27)16-14-20;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;1-3-5(9)12-4-6(7,8)13(2,10)11/h3-16,27H,2,17H2,1H3;1-14,24H;3-4H2,1-2H3.
What are the key properties of [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] propanoate;(2,2-difluoro-2-methylsulfonylethyl) propanoate;4-[diphenyl(trifluoromethylsulfonyl)methyl]phenol?
[2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] propanoate;(2,2-difluoro-2-methylsulfonylethyl) propanoate;4-[diphenyl(trifluoromethylsulfonyl)methyl]phenol has a molecular weight of 1069.10 g/mol, XLogP of 9.84, 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] propanoate;(2,2-difluoro-2-methylsulfonylethyl) propanoate;4-[diphenyl(trifluoromethylsulfonyl)methyl]phenol is sourced from PubChem (CID 160986234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).