C168H142F12O36S12 — CID 158929137
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;2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;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 158929137) has the molecular formula C168H142F12O36S12 and a molecular weight of 3349.73 g/mol. Its IUPAC name is 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;2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;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-[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;2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;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 | 158929137 |
| Molecular Formula | C168H142F12O36S12 |
| Molecular Weight | 3349.73 g/mol |
| Exact Mass | 3346.57 |
| IUPAC Name | 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;2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;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)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(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-] |
| InChI | InChI=1S/2C32H24F2O6S2.C28H28F2O6S2.C28H22F2O6S2.C25H24F2O6S2.C23H20F2O6S2/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;2*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/h2*2-22H,1H3;2-11,16-22H,12-15H2,1H3;2-20H,1H3;2-7,9-12,14-17,19H,8,13,18H2,1H3;2-15,17H,16H2,1H3 |
| InChIKey | JIUZZZUFIABZRF-UHFFFAOYSA-N |
| XLogP | 36.11 |
| TPSA | 556.38 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 56 |
| Heavy Atoms | 228 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3349.73 |
| LogP ≤ 5 | 36.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 36 |
| 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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