2-acetyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;hexakis(1-[4-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate

C161H168F48O37S12 — CID 159046463

About 2-acetyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;hexakis(1-[4-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate

2-acetyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;hexakis(1-[4-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate (PubChem CID 159046463) has the molecular formula C161H168F48O37S12 and a molecular weight of 3991.79 g/mol. Its IUPAC name is 2-acetyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;hexakis(1-[4-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 2-acetyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;hexakis(1-[4-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate
• PubChem CID: 159046463
• Molecular Formula: C161H168F48O37S12
• Molecular Weight: 3991.79 g/mol
• Exact Mass: 3988.71
• IUPAC Name: 2-acetyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;hexakis(1-[4-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate
• SMILES: CC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CC(C)(C)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CC(C)CC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.FC(F)(F)C(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)C(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)C(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)C(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)C(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)C(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C12CC3CC(CC(C3)C1)C2.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccccc1.O=C1C2CC3CC1CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2
• InChI: InChI=1S/6C17H16F5OS.C14H17F3O6S.C14H19F3O5S.C10H9F3O5S.2C8H13F3O5S.C5H7F3O5S/c6*18-16(19,17(20,21)22)11-23-14-7-8-15(24-9-3-4-10-24)13-6-2-1-5-12(13)14;15-14(16,17)10(6-24(20,21)22)23-12(19)13-3-7-1-8(4-13)11(18)9(2-7)5-13;15-14(16,17)11(7-23(19,20)21)22-12(18)13-4-8-1-9(5-13)3-10(2-8)6-13;11-10(12,13)8(6-19(15,16)17)18-9(14)7-4-2-1-3-5-7;1-7(2,3)6(12)16-5(8(9,10)11)4-17(13,14)15;1-5(2)3-7(12)16-6(8(9,10)11)4-17(13,14)15;1-3(9)13-4(5(6,7)8)2-14(10,11)12/h6*1-2,5-8H,3-4,9-11H2;7-10H,1-6H2,(H,20,21,22);8-11H,1-7H2,(H,19,20,21);1-5,8H,6H2,(H,15,16,17);5H,4H2,1-3H3,(H,13,14,15);5-6H,3-4H2,1-2H3,(H,13,14,15);4H,2H2,1H3,(H,10,11,12)/q6*+1;;;;;;/p-6
• InChIKey: JWSHTXZOHRJCRJ-UHFFFAOYSA-H
• XLogP: 38.20
• TPSA: 573.45 Ų
• H-Bond Acceptors: 37
• Rotatable Bonds: 47
• Heavy Atoms: 258
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3991.79
LogP ≤ 5	38.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;hexakis(1-[4-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate?

The IUPAC name of 2-acetyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;hexakis(1-[4-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate (CID 159046463) is 2-acetyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;hexakis(1-[4-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate.

What is the SMILES notation for 2-acetyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;hexakis(1-[4-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate?

The canonical SMILES for 2-acetyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;hexakis(1-[4-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate is CC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CC(C)(C)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CC(C)CC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.FC(F)(F)C(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)C(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)C(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)C(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)C(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)C(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C12CC3CC(CC(C3)C1)C2.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccccc1.O=C1C2CC3CC1CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.

What is the InChIKey of 2-acetyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;hexakis(1-[4-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate?

The InChIKey is JWSHTXZOHRJCRJ-UHFFFAOYSA-H. The full InChI is InChI=1S/6C17H16F5OS.C14H17F3O6S.C14H19F3O5S.C10H9F3O5S.2C8H13F3O5S.C5H7F3O5S/c6*18-16(19,17(20,21)22)11-23-14-7-8-15(24-9-3-4-10-24)13-6-2-1-5-12(13)14;15-14(16,17)10(6-24(20,21)22)23-12(19)13-3-7-1-8(4-13)11(18)9(2-7)5-13;15-14(16,17)11(7-23(19,20)21)22-12(18)13-4-8-1-9(5-13)3-10(2-8)6-13;11-10(12,13)8(6-19(15,16)17)18-9(14)7-4-2-1-3-5-7;1-7(2,3)6(12)16-5(8(9,10)11)4-17(13,14)15;1-5(2)3-7(12)16-6(8(9,10)11)4-17(13,14)15;1-3(9)13-4(5(6,7)8)2-14(10,11)12/h6*1-2,5-8H,3-4,9-11H2;7-10H,1-6H2,(H,20,21,22);8-11H,1-7H2,(H,19,20,21);1-5,8H,6H2,(H,15,16,17);5H,4H2,1-3H3,(H,13,14,15);5-6H,3-4H2,1-2H3,(H,13,14,15);4H,2H2,1H3,(H,10,11,12)/q6*+1;;;;;;/p-6.

What are the key properties of 2-acetyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;hexakis(1-[4-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate?

2-acetyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;hexakis(1-[4-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate has a molecular weight of 3991.79 g/mol, XLogP of 38.20, 47 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;hexakis(1-[4-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate is sourced from PubChem (CID 159046463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).