4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyl)-1,1,2-trifluoroethanesulfonate;2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1,2-trifluoroethanesulfonate;4-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxycarbonyloxy]-1,1,2-trifluorobutane-1-sulfonate;4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1,2-trifluorobutane-1-sulfonate;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate;1,1,2-trifluoro-4-naphthalen-2-yloxybutane-1-sulfonate;1,1,2-trifluoro-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate;1,1,2-trifluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate

C115H136F27O42S10-9 — CID 158430514

About 4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyl)-1,1,2-trifluoroethanesulfonate;2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1,2-trifluoroethanesulfonate;4-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxycarbonyloxy]-1,1,2-trifluorobutane-1-sulfonate;4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1,2-trifluorobutane-1-sulfonate;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate;1,1,2-trifluoro-4-naphthalen-2-yloxybutane-1-sulfonate;1,1,2-trifluoro-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate;1,1,2-trifluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate

4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyl)-1,1,2-trifluoroethanesulfonate;2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1,2-trifluoroethanesulfonate;4-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxycarbonyloxy]-1,1,2-trifluorobutane-1-sulfonate;4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1,2-trifluorobutane-1-sulfonate;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate;1,1,2-trifluoro-4-naphthalen-2-yloxybutane-1-sulfonate;1,1,2-trifluoro-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate;1,1,2-trifluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate (PubChem CID 158430514) has the molecular formula C115H136F27O42S10-9 and a molecular weight of 3023.93 g/mol. Its IUPAC name is 4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyl)-1,1,2-trifluoroethanesulfonate;2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1,2-trifluoroethanesulfonate;4-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxycarbonyloxy]-1,1,2-trifluorobutane-1-sulfonate;4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1,2-trifluorobutane-1-sulfonate;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate;1,1,2-trifluoro-4-naphthalen-2-yloxybutane-1-sulfonate;1,1,2-trifluoro-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate;1,1,2-trifluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate.

Molecular Properties

• Compound Name: 4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyl)-1,1,2-trifluoroethanesulfonate;2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1,2-trifluoroethanesulfonate;4-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxycarbonyloxy]-1,1,2-trifluorobutane-1-sulfonate;4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1,2-trifluorobutane-1-sulfonate;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate;1,1,2-trifluoro-4-naphthalen-2-yloxybutane-1-sulfonate;1,1,2-trifluoro-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate;1,1,2-trifluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
• PubChem CID: 158430514
• Molecular Formula: C115H136F27O42S10-9
• Molecular Weight: 3023.93 g/mol
• Exact Mass: 3021.53
• IUPAC Name: 4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyl)-1,1,2-trifluoroethanesulfonate;2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1,2-trifluoroethanesulfonate;4-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxycarbonyloxy]-1,1,2-trifluorobutane-1-sulfonate;4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1,2-trifluorobutane-1-sulfonate;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate;1,1,2-trifluoro-4-naphthalen-2-yloxybutane-1-sulfonate;1,1,2-trifluoro-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate;1,1,2-trifluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
• SMILES: CC(C)(OC(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-])C1CC2CCC1C2.O=C(OC(F)C(F)(F)S(=O)(=O)[O-])C1CC2CCC1C2.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C1OC2C3CC(CC13)C2OCCC(F)C(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)C(F)C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)C(F)C1CC2CC1C1C3CCC(C3)C21.O=S(=O)([O-])C(F)(F)C(F)CCOc1ccc2ccccc2c1.O=S(=O)([O-])C(F)(F)C(F)c1ccc2ccccc2c1.O=S1(=O)OC2C3CC(CC31)C2OCCC(F)C(F)(F)S(=O)(=O)[O-]
• InChI: InChI=1S/C15H23F3O6S.C15H21F3O5S.C14H13F3O4S.C14H19F3O3S.C12H15F3O6S.C12H17F3O3S.C12H9F3O3S.C11H15F3O7S2.C10H13F3O5S/c1-14(2,11-8-9-3-4-10(11)7-9)24-13(19)23-6-5-12(16)15(17,18)25(20,21)22;16-12(15(17,18)24(20,21)22)1-2-23-13(19)14-6-9-3-10(7-14)5-11(4-9)8-14;15-13(14(16,17)22(18,19)20)7-8-21-12-6-5-10-3-1-2-4-11(10)9-12;15-13(14(16,17)21(18,19)20)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12;13-8(12(14,15)22(17,18)19)1-2-20-9-5-3-6-7(4-5)11(16)21-10(6)9;13-10(12(14,15)19(16,17)18)11-4-7-1-8(5-11)3-9(2-7)6-11;13-11(12(14,15)19(16,17)18)10-6-5-8-3-1-2-4-9(8)7-10;12-8(11(13,14)23(17,18)19)1-2-20-9-5-3-6-7(4-5)22(15,16)21-10(6)9;11-9(10(12,13)19(15,16)17)18-8(14)7-4-5-1-2-6(7)3-5/h9-12H,3-8H2,1-2H3,(H,20,21,22);9-12H,1-8H2,(H,20,21,22);1-6,9,13H,7-8H2,(H,18,19,20);6-13H,1-5H2,(H,18,19,20);5-10H,1-4H2,(H,17,18,19);7-10H,1-6H2,(H,16,17,18);1-7,11H,(H,16,17,18);5-10H,1-4H2,(H,17,18,19);5-7,9H,1-4H2,(H,15,16,17)/p-9
• InChIKey: HBPGMPLCBDKPGQ-UHFFFAOYSA-E
• XLogP: 19.96
• TPSA: 700.29 Ų
• H-Bond Acceptors: 42
• Rotatable Bonds: 44
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3023.93
LogP ≤ 5	19.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyl)-1,1,2-trifluoroethanesulfonate;2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1,2-trifluoroethanesulfonate;4-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxycarbonyloxy]-1,1,2-trifluorobutane-1-sulfonate;4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1,2-trifluorobutane-1-sulfonate;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate;1,1,2-trifluoro-4-naphthalen-2-yloxybutane-1-sulfonate;1,1,2-trifluoro-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate;1,1,2-trifluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?

The IUPAC name of 4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyl)-1,1,2-trifluoroethanesulfonate;2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1,2-trifluoroethanesulfonate;4-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxycarbonyloxy]-1,1,2-trifluorobutane-1-sulfonate;4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1,2-trifluorobutane-1-sulfonate;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate;1,1,2-trifluoro-4-naphthalen-2-yloxybutane-1-sulfonate;1,1,2-trifluoro-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate;1,1,2-trifluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate (CID 158430514) is 4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyl)-1,1,2-trifluoroethanesulfonate;2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1,2-trifluoroethanesulfonate;4-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxycarbonyloxy]-1,1,2-trifluorobutane-1-sulfonate;4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1,2-trifluorobutane-1-sulfonate;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate;1,1,2-trifluoro-4-naphthalen-2-yloxybutane-1-sulfonate;1,1,2-trifluoro-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate;1,1,2-trifluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate.

What is the SMILES notation for 4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyl)-1,1,2-trifluoroethanesulfonate;2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1,2-trifluoroethanesulfonate;4-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxycarbonyloxy]-1,1,2-trifluorobutane-1-sulfonate;4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1,2-trifluorobutane-1-sulfonate;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate;1,1,2-trifluoro-4-naphthalen-2-yloxybutane-1-sulfonate;1,1,2-trifluoro-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate;1,1,2-trifluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?

The canonical SMILES for 4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyl)-1,1,2-trifluoroethanesulfonate;2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1,2-trifluoroethanesulfonate;4-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxycarbonyloxy]-1,1,2-trifluorobutane-1-sulfonate;4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1,2-trifluorobutane-1-sulfonate;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate;1,1,2-trifluoro-4-naphthalen-2-yloxybutane-1-sulfonate;1,1,2-trifluoro-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate;1,1,2-trifluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate is CC(C)(OC(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-])C1CC2CCC1C2.O=C(OC(F)C(F)(F)S(=O)(=O)[O-])C1CC2CCC1C2.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C1OC2C3CC(CC13)C2OCCC(F)C(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)C(F)C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)C(F)C1CC2CC1C1C3CCC(C3)C21.O=S(=O)([O-])C(F)(F)C(F)CCOc1ccc2ccccc2c1.O=S(=O)([O-])C(F)(F)C(F)c1ccc2ccccc2c1.O=S1(=O)OC2C3CC(CC31)C2OCCC(F)C(F)(F)S(=O)(=O)[O-].

What is the InChIKey of 4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyl)-1,1,2-trifluoroethanesulfonate;2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1,2-trifluoroethanesulfonate;4-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxycarbonyloxy]-1,1,2-trifluorobutane-1-sulfonate;4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1,2-trifluorobutane-1-sulfonate;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate;1,1,2-trifluoro-4-naphthalen-2-yloxybutane-1-sulfonate;1,1,2-trifluoro-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate;1,1,2-trifluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?

The InChIKey is HBPGMPLCBDKPGQ-UHFFFAOYSA-E. The full InChI is InChI=1S/C15H23F3O6S.C15H21F3O5S.C14H13F3O4S.C14H19F3O3S.C12H15F3O6S.C12H17F3O3S.C12H9F3O3S.C11H15F3O7S2.C10H13F3O5S/c1-14(2,11-8-9-3-4-10(11)7-9)24-13(19)23-6-5-12(16)15(17,18)25(20,21)22;16-12(15(17,18)24(20,21)22)1-2-23-13(19)14-6-9-3-10(7-14)5-11(4-9)8-14;15-13(14(16,17)22(18,19)20)7-8-21-12-6-5-10-3-1-2-4-11(10)9-12;15-13(14(16,17)21(18,19)20)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12;13-8(12(14,15)22(17,18)19)1-2-20-9-5-3-6-7(4-5)11(16)21-10(6)9;13-10(12(14,15)19(16,17)18)11-4-7-1-8(5-11)3-9(2-7)6-11;13-11(12(14,15)19(16,17)18)10-6-5-8-3-1-2-4-9(8)7-10;12-8(11(13,14)23(17,18)19)1-2-20-9-5-3-6-7(4-5)22(15,16)21-10(6)9;11-9(10(12,13)19(15,16)17)18-8(14)7-4-5-1-2-6(7)3-5/h9-12H,3-8H2,1-2H3,(H,20,21,22);9-12H,1-8H2,(H,20,21,22);1-6,9,13H,7-8H2,(H,18,19,20);6-13H,1-5H2,(H,18,19,20);5-10H,1-4H2,(H,17,18,19);7-10H,1-6H2,(H,16,17,18);1-7,11H,(H,16,17,18);5-10H,1-4H2,(H,17,18,19);5-7,9H,1-4H2,(H,15,16,17)/p-9.

What are the key properties of 4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyl)-1,1,2-trifluoroethanesulfonate;2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1,2-trifluoroethanesulfonate;4-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxycarbonyloxy]-1,1,2-trifluorobutane-1-sulfonate;4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1,2-trifluorobutane-1-sulfonate;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate;1,1,2-trifluoro-4-naphthalen-2-yloxybutane-1-sulfonate;1,1,2-trifluoro-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate;1,1,2-trifluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?

4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyl)-1,1,2-trifluoroethanesulfonate;2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1,2-trifluoroethanesulfonate;4-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxycarbonyloxy]-1,1,2-trifluorobutane-1-sulfonate;4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1,2-trifluorobutane-1-sulfonate;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate;1,1,2-trifluoro-4-naphthalen-2-yloxybutane-1-sulfonate;1,1,2-trifluoro-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate;1,1,2-trifluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate has a molecular weight of 3023.93 g/mol, XLogP of 19.96, 44 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyl)-1,1,2-trifluoroethanesulfonate;2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1,2-trifluoroethanesulfonate;4-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxycarbonyloxy]-1,1,2-trifluorobutane-1-sulfonate;4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1,2-trifluorobutane-1-sulfonate;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate;1,1,2-trifluoro-4-naphthalen-2-yloxybutane-1-sulfonate;1,1,2-trifluoro-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate;1,1,2-trifluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate is sourced from PubChem (CID 158430514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).