C108H106F12O47S8 — CID 157136118
2-[(6-ethenylnaphthalen-2-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid;2-[2-(6-ethenylnaphthalen-2-yl)oxyethoxy]-2-oxoethanesulfonic acid;2-[(6-ethenylnaphthalen-2-yl)oxymethoxy]-1,1-difluoro-2-oxoethanesulfonic acid;4-(4-ethenylphenoxy)butyl 2,2-difluoroacetate;bis(2-[2-(4-ethenylphenoxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid);2-[(4-ethenylphenoxy)methoxy]-2-oxoethanesulfonic acid;2-[3-(4-ethenylphenoxy)propoxy]-1,1-difluoro-2-oxoethanesulfonic acid;sulfur trioxide (PubChem CID 157136118) has the molecular formula C108H106F12O47S8 and a molecular weight of 2640.50 g/mol. Its IUPAC name is 2-[(6-ethenylnaphthalen-2-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid;2-[2-(6-ethenylnaphthalen-2-yl)oxyethoxy]-2-oxoethanesulfonic acid;2-[(6-ethenylnaphthalen-2-yl)oxymethoxy]-1,1-difluoro-2-oxoethanesulfonic acid;4-(4-ethenylphenoxy)butyl 2,2-difluoroacetate;bis(2-[2-(4-ethenylphenoxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid);2-[(4-ethenylphenoxy)methoxy]-2-oxoethanesulfonic acid;2-[3-(4-ethenylphenoxy)propoxy]-1,1-difluoro-2-oxoethanesulfonic acid;sulfur trioxide.
| Compound Name | 2-[(6-ethenylnaphthalen-2-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid;2-[2-(6-ethenylnaphthalen-2-yl)oxyethoxy]-2-oxoethanesulfonic acid;2-[(6-ethenylnaphthalen-2-yl)oxymethoxy]-1,1-difluoro-2-oxoethanesulfonic acid;4-(4-ethenylphenoxy)butyl 2,2-difluoroacetate;bis(2-[2-(4-ethenylphenoxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid);2-[(4-ethenylphenoxy)methoxy]-2-oxoethanesulfonic acid;2-[3-(4-ethenylphenoxy)propoxy]-1,1-difluoro-2-oxoethanesulfonic acid;sulfur trioxide |
|---|---|
| PubChem CID | 157136118 |
| Molecular Formula | C108H106F12O47S8 |
| Molecular Weight | 2640.50 g/mol |
| Exact Mass | 2638.35 |
| IUPAC Name | 2-[(6-ethenylnaphthalen-2-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid;2-[2-(6-ethenylnaphthalen-2-yl)oxyethoxy]-2-oxoethanesulfonic acid;2-[(6-ethenylnaphthalen-2-yl)oxymethoxy]-1,1-difluoro-2-oxoethanesulfonic acid;4-(4-ethenylphenoxy)butyl 2,2-difluoroacetate;bis(2-[2-(4-ethenylphenoxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid);2-[(4-ethenylphenoxy)methoxy]-2-oxoethanesulfonic acid;2-[3-(4-ethenylphenoxy)propoxy]-1,1-difluoro-2-oxoethanesulfonic acid;sulfur trioxide |
| SMILES | C=Cc1ccc(OCCCCOC(=O)C(F)F)cc1.C=Cc1ccc(OCCCOC(=O)C(F)(F)S(=O)(=O)O)cc1.C=Cc1ccc(OCCOC(=O)C(F)(F)S(=O)(=O)O)cc1.C=Cc1ccc(OCCOC(=O)C(F)(F)S(=O)(=O)O)cc1.C=Cc1ccc(OCOC(=O)CS(=O)(=O)O)cc1.C=Cc1ccc2cc(COC(=O)C(F)(F)S(=O)(=O)O)ccc2c1.C=Cc1ccc2cc(OCCOC(=O)CS(=O)(=O)O)ccc2c1.C=Cc1ccc2cc(OCOC(=O)C(F)(F)S(=O)(=O)O)ccc2c1.O=S(=O)=O |
| InChI | InChI=1S/C16H16O6S.C15H12F2O6S.C15H12F2O5S.C14H16F2O3.C13H14F2O6S.2C12H12F2O6S.C11H12O6S.O3S/c1-2-12-3-4-14-10-15(6-5-13(14)9-12)21-7-8-22-16(17)11-23(18,19)20;1-2-10-3-4-12-8-13(6-5-11(12)7-10)22-9-23-14(18)15(16,17)24(19,20)21;1-2-10-3-5-13-8-11(4-6-12(13)7-10)9-22-14(18)15(16,17)23(19,20)21;1-2-11-5-7-12(8-6-11)18-9-3-4-10-19-14(17)13(15)16;1-2-10-4-6-11(7-5-10)20-8-3-9-21-12(16)13(14,15)22(17,18)19;2*1-2-9-3-5-10(6-4-9)19-7-8-20-11(15)12(13,14)21(16,17)18;1-2-9-3-5-10(6-4-9)16-8-17-11(12)7-18(13,14)15;1-4(2)3/h2-6,9-10H,1,7-8,11H2,(H,18,19,20);2-8H,1,9H2,(H,19,20,21);2-8H,1,9H2,(H,19,20,21);2,5-8,13H,1,3-4,9-10H2;2,4-7H,1,3,8-9H2,(H,17,18,19);2*2-6H,1,7-8H2,(H,16,17,18);2-6H,1,7-8H2,(H,13,14,15); |
| InChIKey | AJQHTRHUYUQTOU-UHFFFAOYSA-N |
| XLogP | 17.12 |
| TPSA | 706.81 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 54 |
| Heavy Atoms | 175 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2640.50 |
| LogP ≤ 5 | 17.12 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 40 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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