1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylphenyl)ethanesulfonic acid;2-[1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylphenyl)ethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid;2-[2-[1,1-difluoro-2-(2,4,6-tricyclohexylphenoxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid;1,1,2,2,3,3-hexafluoro-4-oxo-4-(2,4,6-tricyclohexylphenyl)butane-1-sulfonic acid;1,1,2,2-tetrafluoro-3-oxo-3-(2,4,6-tricyclohexylphenyl)propane-1-sulfonic acid

C139H182F28O23S5 — CID 159383255

IUPAC1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylphenyl)ethanesulfonic acid;2-[1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylphenyl)ethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid;2-[2-[1,1-difluoro-2-(2,4,6-tricyclohexylphenoxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid;1,1,2,2,3,3-hexafluoro-4-oxo-4-(2,4,6-tricyclohexylphenyl)butane-1-sulfonic acid;1,1,2,2-tetrafluoro-3-oxo-3-(2,4,6-tricyclohexylphenyl)propane-1-sulfonic acid
SMILESO=C(c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.O=C(c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1)C(F)(F)C(F)(F)S(=O)(=O)O.O=C(c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O.O=C(c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1)C(F)(F)S(=O)(=O)O.O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C30H38F10O6S.C28H36F6O5S.C28H36F6O4S.C27H36F4O4S.C26H36F2O4S/c31-26(32,45-27(33,34)28(35,36)46-29(37,38)30(39,40)47(41,42)43)18-44-25-23(20-12-6-2-7-13-20)16-22(19-10-4-1-5-11-19)17-24(25)21-14-8-3-9-15-21;29-26(30,39-27(31,32)28(33,34)40(36,37)38)25(35)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;29-26(30,27(31,32)28(33,34)39(36,37)38)25(35)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;28-26(29,27(30,31)36(33,34)35)25(32)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;27-26(28,33(30,31)32)25(29)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20/h16-17,19-21H,1-15,18H2,(H,41,42,43);16-20H,1-15H2,(H,36,37,38);16-20H,1-15H2,(H,36,37,38);16-20H,1-15H2,(H,33,34,35);16-20H,1-15H2,(H,30,31,32)
InChIKeyLLEFTQWTTOLIOZ-UHFFFAOYSA-N
MW2913.24 g/mol
LogP43.17
Rot. Bonds43

About 1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylphenyl)ethanesulfonic acid;2-[1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylphenyl)ethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid;2-[2-[1,1-difluoro-2-(2,4,6-tricyclohexylphenoxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid;1,1,2,2,3,3-hexafluoro-4-oxo-4-(2,4,6-tricyclohexylphenyl)butane-1-sulfonic acid;1,1,2,2-tetrafluoro-3-oxo-3-(2,4,6-tricyclohexylphenyl)propane-1-sulfonic acid

1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylphenyl)ethanesulfonic acid;2-[1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylphenyl)ethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid;2-[2-[1,1-difluoro-2-(2,4,6-tricyclohexylphenoxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid;1,1,2,2,3,3-hexafluoro-4-oxo-4-(2,4,6-tricyclohexylphenyl)butane-1-sulfonic acid;1,1,2,2-tetrafluoro-3-oxo-3-(2,4,6-tricyclohexylphenyl)propane-1-sulfonic acid (PubChem CID 159383255) has the molecular formula C139H182F28O23S5 and a molecular weight of 2913.24 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylphenyl)ethanesulfonic acid;2-[1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylphenyl)ethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid;2-[2-[1,1-difluoro-2-(2,4,6-tricyclohexylphenoxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid;1,1,2,2,3,3-hexafluoro-4-oxo-4-(2,4,6-tricyclohexylphenyl)butane-1-sulfonic acid;1,1,2,2-tetrafluoro-3-oxo-3-(2,4,6-tricyclohexylphenyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylphenyl)ethanesulfonic acid;2-[1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylphenyl)ethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid;2-[2-[1,1-difluoro-2-(2,4,6-tricyclohexylphenoxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid;1,1,2,2,3,3-hexafluoro-4-oxo-4-(2,4,6-tricyclohexylphenyl)butane-1-sulfonic acid;1,1,2,2-tetrafluoro-3-oxo-3-(2,4,6-tricyclohexylphenyl)propane-1-sulfonic acid
PubChem CID159383255
Molecular FormulaC139H182F28O23S5
Molecular Weight2913.24 g/mol
Exact Mass2911.12
IUPAC Name1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylphenyl)ethanesulfonic acid;2-[1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylphenyl)ethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid;2-[2-[1,1-difluoro-2-(2,4,6-tricyclohexylphenoxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid;1,1,2,2,3,3-hexafluoro-4-oxo-4-(2,4,6-tricyclohexylphenyl)butane-1-sulfonic acid;1,1,2,2-tetrafluoro-3-oxo-3-(2,4,6-tricyclohexylphenyl)propane-1-sulfonic acid
SMILESO=C(c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.O=C(c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1)C(F)(F)C(F)(F)S(=O)(=O)O.O=C(c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O.O=C(c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1)C(F)(F)S(=O)(=O)O.O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C30H38F10O6S.C28H36F6O5S.C28H36F6O4S.C27H36F4O4S.C26H36F2O4S/c31-26(32,45-27(33,34)28(35,36)46-29(37,38)30(39,40)47(41,42)43)18-44-25-23(20-12-6-2-7-13-20)16-22(19-10-4-1-5-11-19)17-24(25)21-14-8-3-9-15-21;29-26(30,39-27(31,32)28(33,34)40(36,37)38)25(35)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;29-26(30,27(31,32)28(33,34)39(36,37)38)25(35)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;28-26(29,27(30,31)36(33,34)35)25(32)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;27-26(28,33(30,31)32)25(29)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20/h16-17,19-21H,1-15,18H2,(H,41,42,43);16-20H,1-15H2,(H,36,37,38);16-20H,1-15H2,(H,36,37,38);16-20H,1-15H2,(H,33,34,35);16-20H,1-15H2,(H,30,31,32)
InChIKeyLLEFTQWTTOLIOZ-UHFFFAOYSA-N
XLogP43.17
TPSA377.05 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds43
Heavy Atoms195
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002913.24
LogP ≤ 543.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylphenyl)ethanesulfonic acid;2-[1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylphenyl)ethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid;2-[2-[1,1-difluoro-2-(2,4,6-tricyclohexylphenoxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid;1,1,2,2,3,3-hexafluoro-4-oxo-4-(2,4,6-tricyclohexylphenyl)butane-1-sulfonic acid;1,1,2,2-tetrafluoro-3-oxo-3-(2,4,6-tricyclohexylphenyl)propane-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylphenyl)ethanesulfonic acid;2-[1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylphenyl)ethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid;2-[2-[1,1-difluoro-2-(2,4,6-tricyclohexylphenoxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid;1,1,2,2,3,3-hexafluoro-4-oxo-4-(2,4,6-tricyclohexylphenyl)butane-1-sulfonic acid;1,1,2,2-tetrafluoro-3-oxo-3-(2,4,6-tricyclohexylphenyl)propane-1-sulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylphenyl)ethanesulfonic acid;2-[1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylphenyl)ethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid;2-[2-[1,1-difluoro-2-(2,4,6-tricyclohexylphenoxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid;1,1,2,2,3,3-hexafluoro-4-oxo-4-(2,4,6-tricyclohexylphenyl)butane-1-sulfonic acid;1,1,2,2-tetrafluoro-3-oxo-3-(2,4,6-tricyclohexylphenyl)propane-1-sulfonic acid (CID 159383255) is 1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylphenyl)ethanesulfonic acid;2-[1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylphenyl)ethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid;2-[2-[1,1-difluoro-2-(2,4,6-tricyclohexylphenoxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid;1,1,2,2,3,3-hexafluoro-4-oxo-4-(2,4,6-tricyclohexylphenyl)butane-1-sulfonic acid;1,1,2,2-tetrafluoro-3-oxo-3-(2,4,6-tricyclohexylphenyl)propane-1-sulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylphenyl)ethanesulfonic acid;2-[1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylphenyl)ethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid;2-[2-[1,1-difluoro-2-(2,4,6-tricyclohexylphenoxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid;1,1,2,2,3,3-hexafluoro-4-oxo-4-(2,4,6-tricyclohexylphenyl)butane-1-sulfonic acid;1,1,2,2-tetrafluoro-3-oxo-3-(2,4,6-tricyclohexylphenyl)propane-1-sulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylphenyl)ethanesulfonic acid;2-[1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylphenyl)ethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid;2-[2-[1,1-difluoro-2-(2,4,6-tricyclohexylphenoxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid;1,1,2,2,3,3-hexafluoro-4-oxo-4-(2,4,6-tricyclohexylphenyl)butane-1-sulfonic acid;1,1,2,2-tetrafluoro-3-oxo-3-(2,4,6-tricyclohexylphenyl)propane-1-sulfonic acid is O=C(c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.O=C(c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1)C(F)(F)C(F)(F)S(=O)(=O)O.O=C(c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O.O=C(c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1)C(F)(F)S(=O)(=O)O.O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.
What is the InChIKey of 1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylphenyl)ethanesulfonic acid;2-[1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylphenyl)ethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid;2-[2-[1,1-difluoro-2-(2,4,6-tricyclohexylphenoxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid;1,1,2,2,3,3-hexafluoro-4-oxo-4-(2,4,6-tricyclohexylphenyl)butane-1-sulfonic acid;1,1,2,2-tetrafluoro-3-oxo-3-(2,4,6-tricyclohexylphenyl)propane-1-sulfonic acid?
The InChIKey is LLEFTQWTTOLIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F10O6S.C28H36F6O5S.C28H36F6O4S.C27H36F4O4S.C26H36F2O4S/c31-26(32,45-27(33,34)28(35,36)46-29(37,38)30(39,40)47(41,42)43)18-44-25-23(20-12-6-2-7-13-20)16-22(19-10-4-1-5-11-19)17-24(25)21-14-8-3-9-15-21;29-26(30,39-27(31,32)28(33,34)40(36,37)38)25(35)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;29-26(30,27(31,32)28(33,34)39(36,37)38)25(35)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;28-26(29,27(30,31)36(33,34)35)25(32)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;27-26(28,33(30,31)32)25(29)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20/h16-17,19-21H,1-15,18H2,(H,41,42,43);16-20H,1-15H2,(H,36,37,38);16-20H,1-15H2,(H,36,37,38);16-20H,1-15H2,(H,33,34,35);16-20H,1-15H2,(H,30,31,32).
What are the key properties of 1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylphenyl)ethanesulfonic acid;2-[1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylphenyl)ethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid;2-[2-[1,1-difluoro-2-(2,4,6-tricyclohexylphenoxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid;1,1,2,2,3,3-hexafluoro-4-oxo-4-(2,4,6-tricyclohexylphenyl)butane-1-sulfonic acid;1,1,2,2-tetrafluoro-3-oxo-3-(2,4,6-tricyclohexylphenyl)propane-1-sulfonic acid?
1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylphenyl)ethanesulfonic acid;2-[1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylphenyl)ethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid;2-[2-[1,1-difluoro-2-(2,4,6-tricyclohexylphenoxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid;1,1,2,2,3,3-hexafluoro-4-oxo-4-(2,4,6-tricyclohexylphenyl)butane-1-sulfonic acid;1,1,2,2-tetrafluoro-3-oxo-3-(2,4,6-tricyclohexylphenyl)propane-1-sulfonic acid has a molecular weight of 2913.24 g/mol, XLogP of 43.17, 43 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylphenyl)ethanesulfonic acid;2-[1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylphenyl)ethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid;2-[2-[1,1-difluoro-2-(2,4,6-tricyclohexylphenoxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid;1,1,2,2,3,3-hexafluoro-4-oxo-4-(2,4,6-tricyclohexylphenyl)butane-1-sulfonic acid;1,1,2,2-tetrafluoro-3-oxo-3-(2,4,6-tricyclohexylphenyl)propane-1-sulfonic acid is sourced from PubChem (CID 159383255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).