2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate;2-[6-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]hexanoyloxy]-1,1-difluoroethanesulfonate;2,2-dimethylbutanoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;triphenylsulfanium

C122H159F7O24S6 — CID 161014222

IUPAC2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate;2-[6-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]hexanoyloxy]-1,1-difluoroethanesulfonate;2,2-dimethylbutanoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;triphenylsulfanium
SMILESCC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OCC(=O)OCC(F)(F)F.CCC1(OC(=O)C(C)(C)CC)CCCCCCC1.Cc1cc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc(C)c1OCC(=O)OCC(F)(F)S(=O)(=O)[O-].Cc1ccc([S+](c2ccc(C)cc2)c2cc(C)c(OCCCCCC(=O)OCC(F)(F)S(=O)(=O)[O-])c(C)c2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H38F2O6S2.C30H34F2O6S2.C18H15S.C16H30O2.C10H15F3O4.C10H16O4S.C6H12O2/c1-21-17-27(18-22(2)29(21)39-19-28(35)40-20-32(33,34)42(36,37)38)41(25-13-9-23(10-14-25)30(3,4)5)26-15-11-24(12-16-26)31(6,7)8;1-21-9-13-25(14-10-21)39(26-15-11-22(2)12-16-26)27-18-23(3)29(24(4)19-27)37-17-7-5-6-8-28(33)38-20-30(31,32)40(34,35)36;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-15(3,4)14(17)18-16(6-2)12-10-8-7-9-11-13-16;1-4-9(2,3)8(15)16-5-7(14)17-6-10(11,12)13;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;1-4-6(2,3)5(7)8/h9-18H,19-20H2,1-8H3;9-16,18-19H,5-8,17,20H2,1-4H3;1-15H;5-13H2,1-4H3;4-6H2,1-3H3;7H,3-6H2,1-2H3,(H,12,13,14);4H2,1-3H3,(H,7,8)/q;;+1;;;;/p-1
InChIKeyTXMZEJSLHQYBPG-UHFFFAOYSA-M
MW2334.98 g/mol
LogP27.84
Rot. Bonds38

About 2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate;2-[6-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]hexanoyloxy]-1,1-difluoroethanesulfonate;2,2-dimethylbutanoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;triphenylsulfanium

2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate;2-[6-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]hexanoyloxy]-1,1-difluoroethanesulfonate;2,2-dimethylbutanoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 161014222) has the molecular formula C122H159F7O24S6 and a molecular weight of 2334.98 g/mol. Its IUPAC name is 2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate;2-[6-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]hexanoyloxy]-1,1-difluoroethanesulfonate;2,2-dimethylbutanoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;triphenylsulfanium.

Molecular Properties

Compound Name2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate;2-[6-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]hexanoyloxy]-1,1-difluoroethanesulfonate;2,2-dimethylbutanoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;triphenylsulfanium
PubChem CID161014222
Molecular FormulaC122H159F7O24S6
Molecular Weight2334.98 g/mol
Exact Mass2332.94
IUPAC Name2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate;2-[6-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]hexanoyloxy]-1,1-difluoroethanesulfonate;2,2-dimethylbutanoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;triphenylsulfanium
SMILESCC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OCC(=O)OCC(F)(F)F.CCC1(OC(=O)C(C)(C)CC)CCCCCCC1.Cc1cc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc(C)c1OCC(=O)OCC(F)(F)S(=O)(=O)[O-].Cc1ccc([S+](c2ccc(C)cc2)c2cc(C)c(OCCCCCC(=O)OCC(F)(F)S(=O)(=O)[O-])c(C)c2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H38F2O6S2.C30H34F2O6S2.C18H15S.C16H30O2.C10H15F3O4.C10H16O4S.C6H12O2/c1-21-17-27(18-22(2)29(21)39-19-28(35)40-20-32(33,34)42(36,37)38)41(25-13-9-23(10-14-25)30(3,4)5)26-15-11-24(12-16-26)31(6,7)8;1-21-9-13-25(14-10-21)39(26-15-11-22(2)12-16-26)27-18-23(3)29(24(4)19-27)37-17-7-5-6-8-28(33)38-20-30(31,32)40(34,35)36;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-15(3,4)14(17)18-16(6-2)12-10-8-7-9-11-13-16;1-4-9(2,3)8(15)16-5-7(14)17-6-10(11,12)13;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;1-4-6(2,3)5(7)8/h9-18H,19-20H2,1-8H3;9-16,18-19H,5-8,17,20H2,1-4H3;1-15H;5-13H2,1-4H3;4-6H2,1-3H3;7H,3-6H2,1-2H3,(H,12,13,14);4H2,1-3H3,(H,7,8)/q;;+1;;;;/p-1
InChIKeyTXMZEJSLHQYBPG-UHFFFAOYSA-M
XLogP27.84
TPSA375.93 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds38
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002334.98
LogP ≤ 527.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate;2-[6-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]hexanoyloxy]-1,1-difluoroethanesulfonate;2,2-dimethylbutanoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;triphenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate;2-[6-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]hexanoyloxy]-1,1-difluoroethanesulfonate;2,2-dimethylbutanoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;triphenylsulfanium?
The IUPAC name of 2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate;2-[6-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]hexanoyloxy]-1,1-difluoroethanesulfonate;2,2-dimethylbutanoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;triphenylsulfanium (CID 161014222) is 2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate;2-[6-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]hexanoyloxy]-1,1-difluoroethanesulfonate;2,2-dimethylbutanoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;triphenylsulfanium.
What is the SMILES notation for 2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate;2-[6-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]hexanoyloxy]-1,1-difluoroethanesulfonate;2,2-dimethylbutanoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;triphenylsulfanium?
The canonical SMILES for 2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate;2-[6-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]hexanoyloxy]-1,1-difluoroethanesulfonate;2,2-dimethylbutanoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;triphenylsulfanium is CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OCC(=O)OCC(F)(F)F.CCC1(OC(=O)C(C)(C)CC)CCCCCCC1.Cc1cc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc(C)c1OCC(=O)OCC(F)(F)S(=O)(=O)[O-].Cc1ccc([S+](c2ccc(C)cc2)c2cc(C)c(OCCCCCC(=O)OCC(F)(F)S(=O)(=O)[O-])c(C)c2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate;2-[6-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]hexanoyloxy]-1,1-difluoroethanesulfonate;2,2-dimethylbutanoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;triphenylsulfanium?
The InChIKey is TXMZEJSLHQYBPG-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H38F2O6S2.C30H34F2O6S2.C18H15S.C16H30O2.C10H15F3O4.C10H16O4S.C6H12O2/c1-21-17-27(18-22(2)29(21)39-19-28(35)40-20-32(33,34)42(36,37)38)41(25-13-9-23(10-14-25)30(3,4)5)26-15-11-24(12-16-26)31(6,7)8;1-21-9-13-25(14-10-21)39(26-15-11-22(2)12-16-26)27-18-23(3)29(24(4)19-27)37-17-7-5-6-8-28(33)38-20-30(31,32)40(34,35)36;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-15(3,4)14(17)18-16(6-2)12-10-8-7-9-11-13-16;1-4-9(2,3)8(15)16-5-7(14)17-6-10(11,12)13;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;1-4-6(2,3)5(7)8/h9-18H,19-20H2,1-8H3;9-16,18-19H,5-8,17,20H2,1-4H3;1-15H;5-13H2,1-4H3;4-6H2,1-3H3;7H,3-6H2,1-2H3,(H,12,13,14);4H2,1-3H3,(H,7,8)/q;;+1;;;;/p-1.
What are the key properties of 2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate;2-[6-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]hexanoyloxy]-1,1-difluoroethanesulfonate;2,2-dimethylbutanoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;triphenylsulfanium?
2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate;2-[6-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]hexanoyloxy]-1,1-difluoroethanesulfonate;2,2-dimethylbutanoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;triphenylsulfanium has a molecular weight of 2334.98 g/mol, XLogP of 27.84, 38 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate;2-[6-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]hexanoyloxy]-1,1-difluoroethanesulfonate;2,2-dimethylbutanoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;triphenylsulfanium is sourced from PubChem (CID 161014222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).