2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate

C108H87F30O37S5-5 — CID 157264149

About 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate

2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate (PubChem CID 157264149) has the molecular formula C108H87F30O37S5-5 and a molecular weight of 2707.12 g/mol. Its IUPAC name is 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate
• PubChem CID: 157264149
• Molecular Formula: C108H87F30O37S5-5
• Molecular Weight: 2707.12 g/mol
• Exact Mass: 2705.31
• IUPAC Name: 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate
• SMILES: Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(OC(=O)C2C=Cc3ccccc32)c1.Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(OC(=O)C2c3ccccc3-c3ccccc32)c1.Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1OC(=O)C1C2CC3OC(=O)C1C3C2.Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1OC(=O)C1CC2CCC1C2.Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1OC(=O)C1CCCCC1
• InChI: InChI=1S/C26H18F6O7S.C22H16F6O7S.C21H18F6O9S.C20H20F6O7S.C19H20F6O7S/c1-14-10-11-19(22(33)39-24(25(27,28)29,26(30,31)32)13-40(35,36)37)20(12-14)38-23(34)21-17-8-4-2-6-15(17)16-7-3-5-9-18(16)21;1-12-6-8-16(17(10-12)34-18(29)15-9-7-13-4-2-3-5-14(13)15)19(30)35-20(21(23,24)25,22(26,27)28)11-36(31,32)33;1-8-2-3-9(16(28)36-19(20(22,23)24,21(25,26)27)7-37(31,32)33)5-12(8)34-17(29)14-10-4-11-13(6-10)35-18(30)15(11)14;1-10-2-4-13(8-15(10)32-17(28)14-7-11-3-5-12(14)6-11)16(27)33-18(19(21,22)23,20(24,25)26)9-34(29,30)31;1-11-7-8-13(9-14(11)31-15(26)12-5-3-2-4-6-12)16(27)32-17(18(20,21)22,19(23,24)25)10-33(28,29)30/h2-12,21H,13H2,1H3,(H,35,36,37);2-10,15H,11H2,1H3,(H,31,32,33);2-3,5,10-11,13-15H,4,6-7H2,1H3,(H,31,32,33);2,4,8,11-12,14H,3,5-7,9H2,1H3,(H,29,30,31);7-9,12H,2-6,10H2,1H3,(H,28,29,30)/p-5
• InChIKey: AXUOPTNMHTUNOK-UHFFFAOYSA-I
• XLogP: 20.17
• TPSA: 575.30 Ų
• H-Bond Acceptors: 37
• Rotatable Bonds: 30
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2707.12
LogP ≤ 5	20.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate?

The IUPAC name of 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate (CID 157264149) is 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate.

What is the SMILES notation for 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate?

The canonical SMILES for 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate is Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(OC(=O)C2C=Cc3ccccc32)c1.Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(OC(=O)C2c3ccccc3-c3ccccc32)c1.Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1OC(=O)C1C2CC3OC(=O)C1C3C2.Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1OC(=O)C1CC2CCC1C2.Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1OC(=O)C1CCCCC1.

What is the InChIKey of 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate?

The InChIKey is AXUOPTNMHTUNOK-UHFFFAOYSA-I. The full InChI is InChI=1S/C26H18F6O7S.C22H16F6O7S.C21H18F6O9S.C20H20F6O7S.C19H20F6O7S/c1-14-10-11-19(22(33)39-24(25(27,28)29,26(30,31)32)13-40(35,36)37)20(12-14)38-23(34)21-17-8-4-2-6-15(17)16-7-3-5-9-18(16)21;1-12-6-8-16(17(10-12)34-18(29)15-9-7-13-4-2-3-5-14(13)15)19(30)35-20(21(23,24)25,22(26,27)28)11-36(31,32)33;1-8-2-3-9(16(28)36-19(20(22,23)24,21(25,26)27)7-37(31,32)33)5-12(8)34-17(29)14-10-4-11-13(6-10)35-18(30)15(11)14;1-10-2-4-13(8-15(10)32-17(28)14-7-11-3-5-12(14)6-11)16(27)33-18(19(21,22)23,20(24,25)26)9-34(29,30)31;1-11-7-8-13(9-14(11)31-15(26)12-5-3-2-4-6-12)16(27)32-17(18(20,21)22,19(23,24)25)10-33(28,29)30/h2-12,21H,13H2,1H3,(H,35,36,37);2-10,15H,11H2,1H3,(H,31,32,33);2-3,5,10-11,13-15H,4,6-7H2,1H3,(H,31,32,33);2,4,8,11-12,14H,3,5-7,9H2,1H3,(H,29,30,31);7-9,12H,2-6,10H2,1H3,(H,28,29,30)/p-5.

What are the key properties of 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate?

2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate has a molecular weight of 2707.12 g/mol, XLogP of 20.17, 30 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate is sourced from PubChem (CID 157264149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).