C173H145F15O34S12 — CID 161196105
2-(4-diphenylsulfonio-2,6-dimethylphenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(4-diphenylsulfoniophenoxy)benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate;2-[5-(4-diphenylsulfoniophenoxy)naphthalene-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[6-(4-diphenylsulfoniophenoxy)naphthalene-2-carbonyl]oxy-1,1-difluoropropane-1-sulfonate (PubChem CID 161196105) has the molecular formula C173H145F15O34S12 and a molecular weight of 3437.80 g/mol. Its IUPAC name is 2-(4-diphenylsulfonio-2,6-dimethylphenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(4-diphenylsulfoniophenoxy)benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate;2-[5-(4-diphenylsulfoniophenoxy)naphthalene-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[6-(4-diphenylsulfoniophenoxy)naphthalene-2-carbonyl]oxy-1,1-difluoropropane-1-sulfonate.
| Compound Name | 2-(4-diphenylsulfonio-2,6-dimethylphenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(4-diphenylsulfoniophenoxy)benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate;2-[5-(4-diphenylsulfoniophenoxy)naphthalene-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[6-(4-diphenylsulfoniophenoxy)naphthalene-2-carbonyl]oxy-1,1-difluoropropane-1-sulfonate |
|---|---|
| PubChem CID | 161196105 |
| Molecular Formula | C173H145F15O34S12 |
| Molecular Weight | 3437.80 g/mol |
| Exact Mass | 3434.60 |
| IUPAC Name | 2-(4-diphenylsulfonio-2,6-dimethylphenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(4-diphenylsulfoniophenoxy)benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate;2-[5-(4-diphenylsulfoniophenoxy)naphthalene-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[6-(4-diphenylsulfoniophenoxy)naphthalene-2-carbonyl]oxy-1,1-difluoropropane-1-sulfonate |
| SMILES | CC(OC(=O)c1ccc(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)c1ccc2cc(Oc3ccc([S+](c4ccccc4)c4ccccc4)cc3)ccc2c1)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)c1cccc2c(Oc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cccc12)C(F)(F)S(=O)(=O)[O-].Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(C1)C(Oc1ccc([S+](c4ccccc4)c4ccccc4)cc1)C(C3)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C1CCC(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)CC1 |
| InChI | InChI=1S/2C32H24F2O6S2.C31H30F2O6S2.C28H22F2O6S2.C27H26F2O6S2.C23H19F5O4S2/c1-22(32(33,34)42(36,37)38)39-31(35)29-16-8-15-28-27(29)14-9-17-30(28)40-23-18-20-26(21-19-23)41(24-10-4-2-5-11-24)25-12-6-3-7-13-25;1-22(32(33,34)42(36,37)38)39-31(35)25-13-12-24-21-27(15-14-23(24)20-25)40-26-16-18-30(19-17-26)41(28-8-4-2-5-9-28)29-10-6-3-7-11-29;32-31(33,41(35,36)37)20-38-29(34)30-17-21-15-22(18-30)28(23(16-21)19-30)39-24-11-13-27(14-12-24)40(25-7-3-1-4-8-25)26-9-5-2-6-10-26;1-20(28(29,30)38(32,33)34)35-27(31)21-12-14-22(15-13-21)36-23-16-18-26(19-17-23)37(24-8-4-2-5-9-24)25-10-6-3-7-11-25;28-27(29,37(31,32)33)19-34-26(30)20-11-13-21(14-12-20)35-22-15-17-25(18-16-22)36(23-7-3-1-4-8-23)24-9-5-2-6-10-24;1-15-13-19(33(17-9-5-3-6-10-17)18-11-7-4-8-12-18)14-16(2)20(15)32-21(22(24,25)26)23(27,28)34(29,30)31/h2*2-22H,1H3;1-14,21-23,28H,15-20H2;2-20H,1H3;1-10,15-18,20-21H,11-14,19H2;3-14,21H,1-2H3 |
| InChIKey | UUIZWEVHWLVPLL-UHFFFAOYSA-N |
| XLogP | 38.36 |
| TPSA | 530.08 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 52 |
| Heavy Atoms | 234 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3437.80 |
| LogP ≤ 5 | 38.36 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 34 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
|---|