2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoroethanesulfonate;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1-difluoroethanesulfonate;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(3-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(4-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate

C131H131F19O22S10 — CID 158063852

IUPAC2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoroethanesulfonate;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1-difluoroethanesulfonate;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(3-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(4-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate
SMILESCC(C)(C)c1ccc([S+](c2ccc(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccc(OCC(F)(F)S(=O)(=O)[O-])cc2)c2ccc(C(C)(C)C)cc2)cc1.Cc1cc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc(C)c1OC(=O)COCC(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(Oc1cccc([S+](c2ccccc2)c2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C32H38F2O6S2.C29H31F5O4S2.C28H32F2O4S2.2C21H15F5O4S2/c1-21-17-27(18-22(2)29(21)40-28(35)19-39-20-32(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;1-26(2,3)19-7-13-22(14-8-19)39(23-15-9-20(10-16-23)27(4,5)6)24-17-11-21(12-18-24)38-25(28(30,31)32)29(33,34)40(35,36)37;1-26(2,3)20-7-13-23(14-8-20)35(24-15-9-21(10-16-24)27(4,5)6)25-17-11-22(12-18-25)34-19-28(29,30)36(31,32)33;22-20(23,24)19(21(25,26)32(27,28)29)30-15-8-7-13-18(14-15)31(16-9-3-1-4-10-16)17-11-5-2-6-12-17;22-20(23,24)19(21(25,26)32(27,28)29)30-15-11-13-18(14-12-15)31(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h9-18H,19-20H2,1-8H3;7-18,25H,1-6H3;7-18H,19H2,1-6H3;2*1-14,19H
InChIKeyFKZGBCWTSTXQHK-UHFFFAOYSA-N
MW2739.10 g/mol
LogP32.23
Rot. Bonds37

About 2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoroethanesulfonate;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1-difluoroethanesulfonate;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(3-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(4-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate

2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoroethanesulfonate;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1-difluoroethanesulfonate;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(3-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(4-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate (PubChem CID 158063852) has the molecular formula C131H131F19O22S10 and a molecular weight of 2739.10 g/mol. Its IUPAC name is 2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoroethanesulfonate;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1-difluoroethanesulfonate;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(3-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(4-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate.

Molecular Properties

Compound Name2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoroethanesulfonate;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1-difluoroethanesulfonate;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(3-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(4-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate
PubChem CID158063852
Molecular FormulaC131H131F19O22S10
Molecular Weight2739.10 g/mol
Exact Mass2736.60
IUPAC Name2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoroethanesulfonate;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1-difluoroethanesulfonate;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(3-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(4-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate
SMILESCC(C)(C)c1ccc([S+](c2ccc(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccc(OCC(F)(F)S(=O)(=O)[O-])cc2)c2ccc(C(C)(C)C)cc2)cc1.Cc1cc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc(C)c1OC(=O)COCC(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(Oc1cccc([S+](c2ccccc2)c2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C32H38F2O6S2.C29H31F5O4S2.C28H32F2O4S2.2C21H15F5O4S2/c1-21-17-27(18-22(2)29(21)40-28(35)19-39-20-32(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;1-26(2,3)19-7-13-22(14-8-19)39(23-15-9-20(10-16-23)27(4,5)6)24-17-11-21(12-18-24)38-25(28(30,31)32)29(33,34)40(35,36)37;1-26(2,3)20-7-13-23(14-8-20)35(24-15-9-21(10-16-24)27(4,5)6)25-17-11-22(12-18-25)34-19-28(29,30)36(31,32)33;22-20(23,24)19(21(25,26)32(27,28)29)30-15-8-7-13-18(14-15)31(16-9-3-1-4-10-16)17-11-5-2-6-12-17;22-20(23,24)19(21(25,26)32(27,28)29)30-15-11-13-18(14-12-15)31(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h9-18H,19-20H2,1-8H3;7-18,25H,1-6H3;7-18H,19H2,1-6H3;2*1-14,19H
InChIKeyFKZGBCWTSTXQHK-UHFFFAOYSA-N
XLogP32.23
TPSA358.45 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds37
Heavy Atoms182
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002739.10
LogP ≤ 532.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoroethanesulfonate;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1-difluoroethanesulfonate;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(3-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(4-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate with MolForge

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Related Compounds

4-[2-[4-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-3-phenylphenyl]propan-2-yl]-1-methoxy-2-phenylbenzene
CID 58291356
{4-[3-(4-Methanesulfonyl-phenylethynyl)-5-(3-trifluoromethyl-phenoxy)-phenylsulfanyl]-2-methyl-phenoxy}-acetic acid ethyl ester
CID 67171403
2-[2-Methyl-4-[3-(4-methylsulfonylphenyl)-5-[3-(trifluoromethyl)phenoxy]phenyl]sulfanylphenoxy]acetic acid
CID 68111104
2-[4-[3-(4-Fluorophenyl)-5-[(4-methylsulfonylphenyl)methoxy]phenyl]sulfanyl-2-methylphenoxy]acetic acid
CID 68111118
2-[2-Methyl-4-[3-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylphenoxy]acetic acid
CID 68274882
5-(3,5-dimethyl-4-(2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy)phenyl)-5H-dibenzo[b,d]thiophenium 1,1-difluoro-2-(methacryloyloxy)ethanesulfonate
CID 86712476
4-Vinyloxyethoxy-3,5-dimethylphenyldi(4-t-butylphenyl)sulfonium perfluorobutanesulfonate
CID 87574591
[Bis(4-tert-butylphenyl)-[4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87574592
[2-[2-Methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetyl] 2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetate
CID 90781165
[2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetyl] 2-[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentylsulfanyl]phenoxy]acetate
CID 91370152
[2-[2-Methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetyl] 2-[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetate
CID 91468759
[2-[2-Methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]-2-oxoethyl] 2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetate
CID 91509654

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoroethanesulfonate;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1-difluoroethanesulfonate;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(3-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(4-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate?
The IUPAC name of 2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoroethanesulfonate;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1-difluoroethanesulfonate;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(3-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(4-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate (CID 158063852) is 2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoroethanesulfonate;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1-difluoroethanesulfonate;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(3-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(4-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate.
What is the SMILES notation for 2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoroethanesulfonate;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1-difluoroethanesulfonate;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(3-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(4-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate?
The canonical SMILES for 2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoroethanesulfonate;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1-difluoroethanesulfonate;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(3-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(4-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate is CC(C)(C)c1ccc([S+](c2ccc(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccc(OCC(F)(F)S(=O)(=O)[O-])cc2)c2ccc(C(C)(C)C)cc2)cc1.Cc1cc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc(C)c1OC(=O)COCC(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(Oc1cccc([S+](c2ccccc2)c2ccccc2)c1)C(F)(F)F.
What is the InChIKey of 2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoroethanesulfonate;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1-difluoroethanesulfonate;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(3-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(4-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate?
The InChIKey is FKZGBCWTSTXQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F2O6S2.C29H31F5O4S2.C28H32F2O4S2.2C21H15F5O4S2/c1-21-17-27(18-22(2)29(21)40-28(35)19-39-20-32(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;1-26(2,3)19-7-13-22(14-8-19)39(23-15-9-20(10-16-23)27(4,5)6)24-17-11-21(12-18-24)38-25(28(30,31)32)29(33,34)40(35,36)37;1-26(2,3)20-7-13-23(14-8-20)35(24-15-9-21(10-16-24)27(4,5)6)25-17-11-22(12-18-25)34-19-28(29,30)36(31,32)33;22-20(23,24)19(21(25,26)32(27,28)29)30-15-8-7-13-18(14-15)31(16-9-3-1-4-10-16)17-11-5-2-6-12-17;22-20(23,24)19(21(25,26)32(27,28)29)30-15-11-13-18(14-12-15)31(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h9-18H,19-20H2,1-8H3;7-18,25H,1-6H3;7-18H,19H2,1-6H3;2*1-14,19H.
What are the key properties of 2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoroethanesulfonate;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1-difluoroethanesulfonate;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(3-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(4-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate?
2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoroethanesulfonate;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1-difluoroethanesulfonate;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(3-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(4-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate has a molecular weight of 2739.10 g/mol, XLogP of 32.23, 37 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoroethanesulfonate;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1-difluoroethanesulfonate;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(3-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(4-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate is sourced from PubChem (CID 158063852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).