3-(1-adamantyloxy)-1,1,2-trifluoropropane-1-sulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;4-cyclohexyloxy-1,1,2-trifluorobutane-1-sulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-phenyl-1-benzothiophen-1-ium;3-(thiolan-1-ium-1-yl)-1-benzothiophene;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1,1,2-trifluoro-4-propanoyloxybutane-1-sulfonate;1,1,2-trifluoro-4-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)butane-1-sulfonate

C135H175F15O27S11 — CID 157392667

About 3-(1-adamantyloxy)-1,1,2-trifluoropropane-1-sulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;4-cyclohexyloxy-1,1,2-trifluorobutane-1-sulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-phenyl-1-benzothiophen-1-ium;3-(thiolan-1-ium-1-yl)-1-benzothiophene;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1,1,2-trifluoro-4-propanoyloxybutane-1-sulfonate;1,1,2-trifluoro-4-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)butane-1-sulfonate

3-(1-adamantyloxy)-1,1,2-trifluoropropane-1-sulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;4-cyclohexyloxy-1,1,2-trifluorobutane-1-sulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-phenyl-1-benzothiophen-1-ium;3-(thiolan-1-ium-1-yl)-1-benzothiophene;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1,1,2-trifluoro-4-propanoyloxybutane-1-sulfonate;1,1,2-trifluoro-4-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)butane-1-sulfonate (PubChem CID 157392667) has the molecular formula C135H175F15O27S11 and a molecular weight of 2867.56 g/mol. Its IUPAC name is 3-(1-adamantyloxy)-1,1,2-trifluoropropane-1-sulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;4-cyclohexyloxy-1,1,2-trifluorobutane-1-sulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-phenyl-1-benzothiophen-1-ium;3-(thiolan-1-ium-1-yl)-1-benzothiophene;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1,1,2-trifluoro-4-propanoyloxybutane-1-sulfonate;1,1,2-trifluoro-4-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)butane-1-sulfonate.

Molecular Properties

• Compound Name: 3-(1-adamantyloxy)-1,1,2-trifluoropropane-1-sulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;4-cyclohexyloxy-1,1,2-trifluorobutane-1-sulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-phenyl-1-benzothiophen-1-ium;3-(thiolan-1-ium-1-yl)-1-benzothiophene;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1,1,2-trifluoro-4-propanoyloxybutane-1-sulfonate;1,1,2-trifluoro-4-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)butane-1-sulfonate
• PubChem CID: 157392667
• Molecular Formula: C135H175F15O27S11
• Molecular Weight: 2867.56 g/mol
• Exact Mass: 2864.90
• IUPAC Name: 3-(1-adamantyloxy)-1,1,2-trifluoropropane-1-sulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;4-cyclohexyloxy-1,1,2-trifluorobutane-1-sulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-phenyl-1-benzothiophen-1-ium;3-(thiolan-1-ium-1-yl)-1-benzothiophene;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1,1,2-trifluoro-4-propanoyloxybutane-1-sulfonate;1,1,2-trifluoro-4-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)butane-1-sulfonate
• SMILES: CC(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCOCC1.CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CCC(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-].O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C1CC2CC1C1CCCC21.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C1CCCCC1.O=S(=O)([O-])C(F)(F)C(F)CCOC1CCCCC1.O=S(=O)([O-])C(F)(F)C(F)COC12CC3CC(CC(C3)C1)C2.Oc1ccc([S+]2CCCC2)c2ccccc12.c1ccc(-[s+]2ccc3ccccc32)cc1.c1ccc2c([S+]3CCCC3)csc2c1
• InChI: InChI=1S/C20H29OS.C19H27O2S.C15H21F3O5S.C14H14OS.C14H11S.C13H19F3O4S.C12H13S2.C11H17F3O5S.C10H17F3O4S.C7H11F3O5S/c1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;1-15(22-13-11-21-12-14-22)19(20)18-9-7-17(8-10-18)16-5-3-2-4-6-16;16-13(15(17,18)24(20,21)22)4-5-23-14(19)12-7-8-6-11(12)10-3-1-2-9(8)10;15-13-7-8-14(16-9-3-4-10-16)12-6-2-1-5-11(12)13;1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15;14-11(13(15,16)21(17,18)19)7-20-12-4-8-1-9(5-12)3-10(2-8)6-12;1-2-6-11-10(5-1)12(9-13-11)14-7-3-4-8-14;12-9(11(13,14)20(16,17)18)6-7-19-10(15)8-4-2-1-3-5-8;11-9(10(12,13)18(14,15)16)6-7-17-8-4-2-1-3-5-8;1-2-6(11)15-4-3-5(8)7(9,10)16(12,13)14/h10-13,16H,3-9,14-15H2,1-2H3;7-10,15-16H,2-6,11-14H2,1H3;8-13H,1-7H2,(H,20,21,22);1-2,5-8H,3-4,9-10H2;1-11H;8-11H,1-7H2,(H,17,18,19);1-2,5-6,9H,3-4,7-8H2;8-9H,1-7H2,(H,16,17,18);8-9H,1-7H2,(H,14,15,16);5H,2-4H2,1H3,(H,12,13,14)/q2*+1;;;+1;;+1;;;/p-4
• InChIKey: BMEPCEICNYQWIY-UHFFFAOYSA-J
• XLogP: 30.53
• TPSA: 446.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 28
• Rotatable Bonds: 40
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2867.56
LogP ≤ 5	30.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyloxy)-1,1,2-trifluoropropane-1-sulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;4-cyclohexyloxy-1,1,2-trifluorobutane-1-sulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-phenyl-1-benzothiophen-1-ium;3-(thiolan-1-ium-1-yl)-1-benzothiophene;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1,1,2-trifluoro-4-propanoyloxybutane-1-sulfonate;1,1,2-trifluoro-4-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)butane-1-sulfonate?

The IUPAC name of 3-(1-adamantyloxy)-1,1,2-trifluoropropane-1-sulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;4-cyclohexyloxy-1,1,2-trifluorobutane-1-sulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-phenyl-1-benzothiophen-1-ium;3-(thiolan-1-ium-1-yl)-1-benzothiophene;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1,1,2-trifluoro-4-propanoyloxybutane-1-sulfonate;1,1,2-trifluoro-4-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)butane-1-sulfonate (CID 157392667) is 3-(1-adamantyloxy)-1,1,2-trifluoropropane-1-sulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;4-cyclohexyloxy-1,1,2-trifluorobutane-1-sulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-phenyl-1-benzothiophen-1-ium;3-(thiolan-1-ium-1-yl)-1-benzothiophene;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1,1,2-trifluoro-4-propanoyloxybutane-1-sulfonate;1,1,2-trifluoro-4-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)butane-1-sulfonate.

What is the SMILES notation for 3-(1-adamantyloxy)-1,1,2-trifluoropropane-1-sulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;4-cyclohexyloxy-1,1,2-trifluorobutane-1-sulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-phenyl-1-benzothiophen-1-ium;3-(thiolan-1-ium-1-yl)-1-benzothiophene;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1,1,2-trifluoro-4-propanoyloxybutane-1-sulfonate;1,1,2-trifluoro-4-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)butane-1-sulfonate?

The canonical SMILES for 3-(1-adamantyloxy)-1,1,2-trifluoropropane-1-sulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;4-cyclohexyloxy-1,1,2-trifluorobutane-1-sulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-phenyl-1-benzothiophen-1-ium;3-(thiolan-1-ium-1-yl)-1-benzothiophene;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1,1,2-trifluoro-4-propanoyloxybutane-1-sulfonate;1,1,2-trifluoro-4-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)butane-1-sulfonate is CC(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCOCC1.CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CCC(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-].O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C1CC2CC1C1CCCC21.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C1CCCCC1.O=S(=O)([O-])C(F)(F)C(F)CCOC1CCCCC1.O=S(=O)([O-])C(F)(F)C(F)COC12CC3CC(CC(C3)C1)C2.Oc1ccc([S+]2CCCC2)c2ccccc12.c1ccc(-[s+]2ccc3ccccc32)cc1.c1ccc2c([S+]3CCCC3)csc2c1.

What is the InChIKey of 3-(1-adamantyloxy)-1,1,2-trifluoropropane-1-sulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;4-cyclohexyloxy-1,1,2-trifluorobutane-1-sulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-phenyl-1-benzothiophen-1-ium;3-(thiolan-1-ium-1-yl)-1-benzothiophene;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1,1,2-trifluoro-4-propanoyloxybutane-1-sulfonate;1,1,2-trifluoro-4-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)butane-1-sulfonate?

The InChIKey is BMEPCEICNYQWIY-UHFFFAOYSA-J. The full InChI is InChI=1S/C20H29OS.C19H27O2S.C15H21F3O5S.C14H14OS.C14H11S.C13H19F3O4S.C12H13S2.C11H17F3O5S.C10H17F3O4S.C7H11F3O5S/c1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;1-15(22-13-11-21-12-14-22)19(20)18-9-7-17(8-10-18)16-5-3-2-4-6-16;16-13(15(17,18)24(20,21)22)4-5-23-14(19)12-7-8-6-11(12)10-3-1-2-9(8)10;15-13-7-8-14(16-9-3-4-10-16)12-6-2-1-5-11(12)13;1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15;14-11(13(15,16)21(17,18)19)7-20-12-4-8-1-9(5-12)3-10(2-8)6-12;1-2-6-11-10(5-1)12(9-13-11)14-7-3-4-8-14;12-9(11(13,14)20(16,17)18)6-7-19-10(15)8-4-2-1-3-5-8;11-9(10(12,13)18(14,15)16)6-7-17-8-4-2-1-3-5-8;1-2-6(11)15-4-3-5(8)7(9,10)16(12,13)14/h10-13,16H,3-9,14-15H2,1-2H3;7-10,15-16H,2-6,11-14H2,1H3;8-13H,1-7H2,(H,20,21,22);1-2,5-8H,3-4,9-10H2;1-11H;8-11H,1-7H2,(H,17,18,19);1-2,5-6,9H,3-4,7-8H2;8-9H,1-7H2,(H,16,17,18);8-9H,1-7H2,(H,14,15,16);5H,2-4H2,1H3,(H,12,13,14)/q2*+1;;;+1;;+1;;;/p-4.

What are the key properties of 3-(1-adamantyloxy)-1,1,2-trifluoropropane-1-sulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;4-cyclohexyloxy-1,1,2-trifluorobutane-1-sulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-phenyl-1-benzothiophen-1-ium;3-(thiolan-1-ium-1-yl)-1-benzothiophene;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1,1,2-trifluoro-4-propanoyloxybutane-1-sulfonate;1,1,2-trifluoro-4-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)butane-1-sulfonate?

3-(1-adamantyloxy)-1,1,2-trifluoropropane-1-sulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;4-cyclohexyloxy-1,1,2-trifluorobutane-1-sulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-phenyl-1-benzothiophen-1-ium;3-(thiolan-1-ium-1-yl)-1-benzothiophene;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1,1,2-trifluoro-4-propanoyloxybutane-1-sulfonate;1,1,2-trifluoro-4-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)butane-1-sulfonate has a molecular weight of 2867.56 g/mol, XLogP of 30.53, 40 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-adamantyloxy)-1,1,2-trifluoropropane-1-sulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;4-cyclohexyloxy-1,1,2-trifluorobutane-1-sulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-phenyl-1-benzothiophen-1-ium;3-(thiolan-1-ium-1-yl)-1-benzothiophene;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1,1,2-trifluoro-4-propanoyloxybutane-1-sulfonate;1,1,2-trifluoro-4-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)butane-1-sulfonate is sourced from PubChem (CID 157392667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).