C148H154F10O26S10 — CID 157204554
2-[4-bis(4-cyclohexylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)butanoyloxy]-1,1-difluoropropane-1-sulfonate (PubChem CID 157204554) has the molecular formula C148H154F10O26S10 and a molecular weight of 2859.48 g/mol. Its IUPAC name is 2-[4-bis(4-cyclohexylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)butanoyloxy]-1,1-difluoropropane-1-sulfonate.
| Compound Name | 2-[4-bis(4-cyclohexylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)butanoyloxy]-1,1-difluoropropane-1-sulfonate |
|---|---|
| PubChem CID | 157204554 |
| Molecular Formula | C148H154F10O26S10 |
| Molecular Weight | 2859.48 g/mol |
| Exact Mass | 2856.78 |
| IUPAC Name | 2-[4-bis(4-cyclohexylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)butanoyloxy]-1,1-difluoropropane-1-sulfonate |
| SMILES | CC(OC(=O)CCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)c1ccc(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccc(C3CCCCC3)cc2)c2ccc(C3CCCCC3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC1CC(c2ccc([S+](c3ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc3)c3ccc(C4CC(C)CC(C)(C)C4)cc3)cc2)CC(C)(C)C1 |
| InChI | InChI=1S/C39H50F2O4S2.C33H38F2O4S2.C28H22F2O6S2.C25H24F2O6S2.C23H20F2O6S2/c1-26-20-31(24-37(4,5)22-26)29-8-14-34(15-9-29)46(35-16-10-30(11-17-35)32-21-27(2)23-38(6,7)25-32)36-18-12-33(13-19-36)45-28(3)39(40,41)47(42,43)44;1-24(33(34,35)41(36,37)38)39-29-16-22-32(23-17-29)40(30-18-12-27(13-19-30)25-8-4-2-5-9-25)31-20-14-28(15-21-31)26-10-6-3-7-11-26;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;1-19(25(26,27)35(29,30)31)33-24(28)13-8-18-32-20-14-16-23(17-15-20)34(21-9-4-2-5-10-21)22-11-6-3-7-12-22;1-17(23(24,25)33(27,28)29)31-22(26)16-30-18-12-14-21(15-13-18)32(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h8-19,26-28,31-32H,20-25H2,1-7H3;12-26H,2-11H2,1H3;2-20H,1H3;2-7,9-12,14-17,19H,8,13,18H2,1H3;2-15,17H,16H2,1H3 |
| InChIKey | AREUWBWURMTNAB-UHFFFAOYSA-N |
| XLogP | 34.83 |
| TPSA | 411.05 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 47 |
| Heavy Atoms | 194 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2859.48 |
| LogP ≤ 5 | 34.83 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 26 |
| 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'} |
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