2-[2-(adamantane-1-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-benzoyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxypropane-1-sulfonate

C112H114F18O43S6-6 — CID 162191336

About 2-[2-(adamantane-1-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-benzoyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxypropane-1-sulfonate

2-[2-(adamantane-1-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-benzoyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxypropane-1-sulfonate (PubChem CID 162191336) has the molecular formula C112H114F18O43S6-6 and a molecular weight of 2682.47 g/mol. Its IUPAC name is 2-[2-(adamantane-1-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-benzoyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[2-(adamantane-1-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-benzoyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxypropane-1-sulfonate
• PubChem CID: 162191336
• Molecular Formula: C112H114F18O43S6-6
• Molecular Weight: 2682.47 g/mol
• Exact Mass: 2680.48
• IUPAC Name: 2-[2-(adamantane-1-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-benzoyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxypropane-1-sulfonate
• SMILES: Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(OC(=O)C(C)C)c1.Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])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(OC(=O)C23CC4CC(CC(C4)C2)C3)c1.Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(OC(=O)C2CCCC2)c1.Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(OC(=O)C2CCCCC2)c1.Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(OC(=O)c2ccccc2)c1
• InChI: InChI=1S/C22H23F3O8S.C22H25F3O7S.C18H21F3O7S.C18H15F3O7S.C17H19F3O7S.C15H17F3O7S/c1-11-2-3-15(19(27)33-17(22(23,24)25)10-34(29,30)31)16(4-11)32-20(28)21-7-12-5-13(8-21)18(26)14(6-12)9-21;1-12-2-3-16(19(26)32-18(22(23,24)25)11-33(28,29)30)17(4-12)31-20(27)21-8-13-5-14(9-21)7-15(6-13)10-21;2*1-11-7-8-13(14(9-11)27-16(22)12-5-3-2-4-6-12)17(23)28-15(18(19,20)21)10-29(24,25)26;1-10-6-7-12(13(8-10)26-15(21)11-4-2-3-5-11)16(22)27-14(17(18,19)20)9-28(23,24)25;1-8(2)13(19)24-11-6-9(3)4-5-10(11)14(20)25-12(15(16,17)18)7-26(21,22)23/h2-4,12-14,17H,5-10H2,1H3,(H,29,30,31);2-4,13-15,18H,5-11H2,1H3,(H,28,29,30);7-9,12,15H,2-6,10H2,1H3,(H,24,25,26);2-9,15H,10H2,1H3,(H,24,25,26);6-8,11,14H,2-5,9H2,1H3,(H,23,24,25);4-6,8,12H,7H2,1-3H3,(H,21,22,23)/p-6
• InChIKey: ZQIMLQVZCZHKEK-UHFFFAOYSA-H
• XLogP: 17.55
• TPSA: 675.87 Ų
• H-Bond Acceptors: 43
• Rotatable Bonds: 36
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2682.47
LogP ≤ 5	17.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	43

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-trifluoropropane-1-sulfonate;2-(2-benzoyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxypropane-1-sulfonate?

The IUPAC name of 2-[2-(adamantane-1-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-benzoyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxypropane-1-sulfonate (CID 162191336) is 2-[2-(adamantane-1-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-benzoyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxypropane-1-sulfonate.

What is the SMILES notation for 2-[2-(adamantane-1-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-benzoyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxypropane-1-sulfonate?

The canonical SMILES for 2-[2-(adamantane-1-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-benzoyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxypropane-1-sulfonate is Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(OC(=O)C(C)C)c1.Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])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(OC(=O)C23CC4CC(CC(C4)C2)C3)c1.Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(OC(=O)C2CCCC2)c1.Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(OC(=O)C2CCCCC2)c1.Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(OC(=O)c2ccccc2)c1.

What is the InChIKey of 2-[2-(adamantane-1-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-benzoyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxypropane-1-sulfonate?

The InChIKey is ZQIMLQVZCZHKEK-UHFFFAOYSA-H. The full InChI is InChI=1S/C22H23F3O8S.C22H25F3O7S.C18H21F3O7S.C18H15F3O7S.C17H19F3O7S.C15H17F3O7S/c1-11-2-3-15(19(27)33-17(22(23,24)25)10-34(29,30)31)16(4-11)32-20(28)21-7-12-5-13(8-21)18(26)14(6-12)9-21;1-12-2-3-16(19(26)32-18(22(23,24)25)11-33(28,29)30)17(4-12)31-20(27)21-8-13-5-14(9-21)7-15(6-13)10-21;2*1-11-7-8-13(14(9-11)27-16(22)12-5-3-2-4-6-12)17(23)28-15(18(19,20)21)10-29(24,25)26;1-10-6-7-12(13(8-10)26-15(21)11-4-2-3-5-11)16(22)27-14(17(18,19)20)9-28(23,24)25;1-8(2)13(19)24-11-6-9(3)4-5-10(11)14(20)25-12(15(16,17)18)7-26(21,22)23/h2-4,12-14,17H,5-10H2,1H3,(H,29,30,31);2-4,13-15,18H,5-11H2,1H3,(H,28,29,30);7-9,12,15H,2-6,10H2,1H3,(H,24,25,26);2-9,15H,10H2,1H3,(H,24,25,26);6-8,11,14H,2-5,9H2,1H3,(H,23,24,25);4-6,8,12H,7H2,1-3H3,(H,21,22,23)/p-6.

What are the key properties of 2-[2-(adamantane-1-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-benzoyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxypropane-1-sulfonate?

2-[2-(adamantane-1-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-benzoyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxypropane-1-sulfonate has a molecular weight of 2682.47 g/mol, XLogP of 17.55, 36 rotatable bonds, 0 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(adamantane-1-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-benzoyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxypropane-1-sulfonate is sourced from PubChem (CID 162191336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).