2-[2-(adamantane-1-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(naphthalene-1-carbonyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxypropane-1-sulfonate

C87H78F12O29S4-4 — CID 158240172

About 2-[2-(adamantane-1-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(naphthalene-1-carbonyloxy)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;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(naphthalene-1-carbonyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxypropane-1-sulfonate (PubChem CID 158240172) has the molecular formula C87H78F12O29S4-4 and a molecular weight of 1943.80 g/mol. Its IUPAC name is 2-[2-(adamantane-1-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(naphthalene-1-carbonyloxy)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;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(naphthalene-1-carbonyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxypropane-1-sulfonate
• PubChem CID: 158240172
• Molecular Formula: C87H78F12O29S4-4
• Molecular Weight: 1943.80 g/mol
• Exact Mass: 1942.33
• IUPAC Name: 2-[2-(adamantane-1-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(naphthalene-1-carbonyloxy)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)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)C2C=Cc3ccccc32)c1.Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(OC(=O)c2cccc3ccccc23)c1
• InChI: InChI=1S/C22H23F3O8S.C22H25F3O7S.C22H17F3O7S.C21H17F3O7S/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;1-13-9-10-17(21(27)32-19(22(23,24)25)12-33(28,29)30)18(11-13)31-20(26)16-8-4-6-14-5-2-3-7-15(14)16;1-12-6-8-16(20(26)31-18(21(22,23)24)11-32(27,28)29)17(10-12)30-19(25)15-9-7-13-4-2-3-5-14(13)15/h2-4,12-14,17H,5-10H2,1H3,(H,29,30,31);2-4,13-15,18H,5-11H2,1H3,(H,28,29,30);2-11,19H,12H2,1H3,(H,28,29,30);2-10,15,18H,11H2,1H3,(H,27,28,29)/p-4
• InChIKey: GFLHGWSAMRFVDQ-UHFFFAOYSA-J
• XLogP: 14.02
• TPSA: 456.27 Ų
• H-Bond Acceptors: 29
• Rotatable Bonds: 24
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1943.80
LogP ≤ 5	14.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

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;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(naphthalene-1-carbonyloxy)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;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(naphthalene-1-carbonyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxypropane-1-sulfonate (CID 158240172) is 2-[2-(adamantane-1-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(naphthalene-1-carbonyloxy)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;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(naphthalene-1-carbonyloxy)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;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(naphthalene-1-carbonyloxy)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)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)C2C=Cc3ccccc32)c1.Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])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-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(naphthalene-1-carbonyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxypropane-1-sulfonate?

The InChIKey is GFLHGWSAMRFVDQ-UHFFFAOYSA-J. The full InChI is InChI=1S/C22H23F3O8S.C22H25F3O7S.C22H17F3O7S.C21H17F3O7S/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;1-13-9-10-17(21(27)32-19(22(23,24)25)12-33(28,29)30)18(11-13)31-20(26)16-8-4-6-14-5-2-3-7-15(14)16;1-12-6-8-16(20(26)31-18(21(22,23)24)11-32(27,28)29)17(10-12)30-19(25)15-9-7-13-4-2-3-5-14(13)15/h2-4,12-14,17H,5-10H2,1H3,(H,29,30,31);2-4,13-15,18H,5-11H2,1H3,(H,28,29,30);2-11,19H,12H2,1H3,(H,28,29,30);2-10,15,18H,11H2,1H3,(H,27,28,29)/p-4.

What are the key properties of 2-[2-(adamantane-1-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(naphthalene-1-carbonyloxy)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;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(naphthalene-1-carbonyloxy)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 1943.80 g/mol, XLogP of 14.02, 24 rotatable bonds, 0 hydrogen bond donors, and 29 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;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(naphthalene-1-carbonyloxy)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 158240172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).