2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-iodobenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(naphthalene-1-carbonyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate

C108H72F30I5O36S5-5 — CID 157280526

About 2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-iodobenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(naphthalene-1-carbonyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate

2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-iodobenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(naphthalene-1-carbonyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate (PubChem CID 157280526) has the molecular formula C108H72F30I5O36S5-5 and a molecular weight of 3310.52 g/mol. Its IUPAC name is 2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-iodobenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(naphthalene-1-carbonyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-iodobenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(naphthalene-1-carbonyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate
• PubChem CID: 157280526
• Molecular Formula: C108H72F30I5O36S5-5
• Molecular Weight: 3310.52 g/mol
• Exact Mass: 3308.72
• IUPAC Name: 2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-iodobenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(naphthalene-1-carbonyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate
• SMILES: O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccc(I)c(OC(=O)C2CCCCC2)c1.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccc(I)cc1OC(=O)C12CC3CC(C1)C(=O)C(C3)C2.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccc(I)cc1OC(=O)C1C=Cc2ccccc21.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccc(I)cc1OC(=O)C1c2ccccc2-c2ccccc21.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccc(I)cc1OC(=O)c1cccc2ccccc12
• InChI: InChI=1S/C25H15F6IO7S.C22H19F6IO8S.C22H13F6IO7S.C21H13F6IO7S.C18H17F6IO7S/c26-24(27,28)23(25(29,30)31,12-40(35,36)37)39-21(33)18-10-9-13(32)11-19(18)38-22(34)20-16-7-3-1-5-14(16)15-6-2-4-8-17(15)20;23-21(24,25)20(22(26,27)28,9-38(33,34)35)37-17(31)14-2-1-13(29)5-15(14)36-18(32)19-6-10-3-11(7-19)16(30)12(4-10)8-19;23-21(24,25)20(22(26,27)28,11-37(32,33)34)36-19(31)16-9-8-13(29)10-17(16)35-18(30)15-7-3-5-12-4-1-2-6-14(12)15;22-20(23,24)19(21(25,26)27,10-36(31,32)33)35-18(30)15-8-6-12(28)9-16(15)34-17(29)14-7-5-11-3-1-2-4-13(11)14;19-17(20,21)16(18(22,23)24,9-33(28,29)30)32-15(27)11-6-7-12(25)13(8-11)31-14(26)10-4-2-1-3-5-10/h1-11,20H,12H2,(H,35,36,37);1-2,5,10-12H,3-4,6-9H2,(H,33,34,35);1-10H,11H2,(H,32,33,34);1-9,14H,10H2,(H,31,32,33);6-8,10H,1-5,9H2,(H,28,29,30)/p-5
• InChIKey: AZPNRDZEDZNWSA-UHFFFAOYSA-I
• XLogP: 23.88
• TPSA: 566.07 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 30
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3310.52
LogP ≤ 5	23.88
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': 'iodine', '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-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-iodobenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(naphthalene-1-carbonyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate?

The IUPAC name of 2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-iodobenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(naphthalene-1-carbonyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate (CID 157280526) is 2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-iodobenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(naphthalene-1-carbonyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate.

What is the SMILES notation for 2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-iodobenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(naphthalene-1-carbonyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate?

The canonical SMILES for 2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-iodobenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(naphthalene-1-carbonyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate is O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccc(I)c(OC(=O)C2CCCCC2)c1.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccc(I)cc1OC(=O)C12CC3CC(C1)C(=O)C(C3)C2.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccc(I)cc1OC(=O)C1C=Cc2ccccc21.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccc(I)cc1OC(=O)C1c2ccccc2-c2ccccc21.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccc(I)cc1OC(=O)c1cccc2ccccc12.

What is the InChIKey of 2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-iodobenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(naphthalene-1-carbonyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate?

The InChIKey is AZPNRDZEDZNWSA-UHFFFAOYSA-I. The full InChI is InChI=1S/C25H15F6IO7S.C22H19F6IO8S.C22H13F6IO7S.C21H13F6IO7S.C18H17F6IO7S/c26-24(27,28)23(25(29,30)31,12-40(35,36)37)39-21(33)18-10-9-13(32)11-19(18)38-22(34)20-16-7-3-1-5-14(16)15-6-2-4-8-17(15)20;23-21(24,25)20(22(26,27)28,9-38(33,34)35)37-17(31)14-2-1-13(29)5-15(14)36-18(32)19-6-10-3-11(7-19)16(30)12(4-10)8-19;23-21(24,25)20(22(26,27)28,11-37(32,33)34)36-19(31)16-9-8-13(29)10-17(16)35-18(30)15-7-3-5-12-4-1-2-6-14(12)15;22-20(23,24)19(21(25,26)27,10-36(31,32)33)35-18(30)15-8-6-12(28)9-16(15)34-17(29)14-7-5-11-3-1-2-4-13(11)14;19-17(20,21)16(18(22,23)24,9-33(28,29)30)32-15(27)11-6-7-12(25)13(8-11)31-14(26)10-4-2-1-3-5-10/h1-11,20H,12H2,(H,35,36,37);1-2,5,10-12H,3-4,6-9H2,(H,33,34,35);1-10H,11H2,(H,32,33,34);1-9,14H,10H2,(H,31,32,33);6-8,10H,1-5,9H2,(H,28,29,30)/p-5.

What are the key properties of 2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-iodobenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(naphthalene-1-carbonyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate?

2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-iodobenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(naphthalene-1-carbonyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate has a molecular weight of 3310.52 g/mol, XLogP of 23.88, 30 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-iodobenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(naphthalene-1-carbonyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate is sourced from PubChem (CID 157280526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).