2-[2-(adamantane-1-carbonyloxy)-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-2-(naphthalene-1-carbonyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate

C117H91F30O36S5-5 — CID 158062225

About 2-[2-(adamantane-1-carbonyloxy)-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-2-(naphthalene-1-carbonyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate

2-[2-(adamantane-1-carbonyloxy)-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-2-(naphthalene-1-carbonyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate (PubChem CID 158062225) has the molecular formula C117H91F30O36S5-5 and a molecular weight of 2803.25 g/mol. Its IUPAC name is 2-[2-(adamantane-1-carbonyloxy)-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-2-(naphthalene-1-carbonyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[2-(adamantane-1-carbonyloxy)-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-2-(naphthalene-1-carbonyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate
• PubChem CID: 158062225
• Molecular Formula: C117H91F30O36S5-5
• Molecular Weight: 2803.25 g/mol
• Exact Mass: 2801.34
• IUPAC Name: 2-[2-(adamantane-1-carbonyloxy)-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-2-(naphthalene-1-carbonyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(4-oxoadamantane-1-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)C23CC4CC(C2)C(=O)C(C4)C3)c1.Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(OC(=O)C23CC4CC(CC(C4)C2)C3)c1.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)c(OC(=O)c2cccc3ccccc23)c1
• InChI: InChI=1S/C26H18F6O7S.C23H22F6O8S.C23H24F6O7S.C23H16F6O7S.C22H16F6O7S/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;1-11-2-3-15(18(31)37-21(22(24,25)26,23(27,28)29)10-38(33,34)35)16(4-11)36-19(32)20-7-12-5-13(8-20)17(30)14(6-12)9-20;1-12-2-3-16(18(30)36-21(22(24,25)26,23(27,28)29)11-37(32,33)34)17(4-12)35-19(31)20-8-13-5-14(9-20)7-15(6-13)10-20;1-13-9-10-17(20(31)36-21(22(24,25)26,23(27,28)29)12-37(32,33)34)18(11-13)35-19(30)16-8-4-6-14-5-2-3-7-15(14)16;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/h2-12,21H,13H2,1H3,(H,35,36,37);2-4,12-14H,5-10H2,1H3,(H,33,34,35);2-4,13-15H,5-11H2,1H3,(H,32,33,34);2-11H,12H2,1H3,(H,32,33,34);2-10,15H,11H2,1H3,(H,31,32,33)/p-5
• InChIKey: FKUCWRGQJXWYOU-UHFFFAOYSA-I
• XLogP: 23.03
• TPSA: 566.07 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 30
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2803.25
LogP ≤ 5	23.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

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-[2-(adamantane-1-carbonyloxy)-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-2-(naphthalene-1-carbonyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate?

The IUPAC name of 2-[2-(adamantane-1-carbonyloxy)-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-2-(naphthalene-1-carbonyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate (CID 158062225) is 2-[2-(adamantane-1-carbonyloxy)-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-2-(naphthalene-1-carbonyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate.

What is the SMILES notation for 2-[2-(adamantane-1-carbonyloxy)-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-2-(naphthalene-1-carbonyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate?

The canonical SMILES for 2-[2-(adamantane-1-carbonyloxy)-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-2-(naphthalene-1-carbonyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(4-oxoadamantane-1-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)C23CC4CC(C2)C(=O)C(C4)C3)c1.Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(OC(=O)C23CC4CC(CC(C4)C2)C3)c1.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)c(OC(=O)c2cccc3ccccc23)c1.

What is the InChIKey of 2-[2-(adamantane-1-carbonyloxy)-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-2-(naphthalene-1-carbonyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate?

The InChIKey is FKUCWRGQJXWYOU-UHFFFAOYSA-I. The full InChI is InChI=1S/C26H18F6O7S.C23H22F6O8S.C23H24F6O7S.C23H16F6O7S.C22H16F6O7S/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;1-11-2-3-15(18(31)37-21(22(24,25)26,23(27,28)29)10-38(33,34)35)16(4-11)36-19(32)20-7-12-5-13(8-20)17(30)14(6-12)9-20;1-12-2-3-16(18(30)36-21(22(24,25)26,23(27,28)29)11-37(32,33)34)17(4-12)35-19(31)20-8-13-5-14(9-20)7-15(6-13)10-20;1-13-9-10-17(20(31)36-21(22(24,25)26,23(27,28)29)12-37(32,33)34)18(11-13)35-19(30)16-8-4-6-14-5-2-3-7-15(14)16;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/h2-12,21H,13H2,1H3,(H,35,36,37);2-4,12-14H,5-10H2,1H3,(H,33,34,35);2-4,13-15H,5-11H2,1H3,(H,32,33,34);2-11H,12H2,1H3,(H,32,33,34);2-10,15H,11H2,1H3,(H,31,32,33)/p-5.

What are the key properties of 2-[2-(adamantane-1-carbonyloxy)-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-2-(naphthalene-1-carbonyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate?

2-[2-(adamantane-1-carbonyloxy)-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-2-(naphthalene-1-carbonyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate has a molecular weight of 2803.25 g/mol, XLogP of 23.03, 30 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(adamantane-1-carbonyloxy)-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-2-(naphthalene-1-carbonyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate is sourced from PubChem (CID 158062225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).