2-(2-acetyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate

C103H80F36I6O42S6-6 — CID 158774473

About 2-(2-acetyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate

2-(2-acetyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate (PubChem CID 158774473) has the molecular formula C103H80F36I6O42S6-6 and a molecular weight of 3627.48 g/mol. Its IUPAC name is 2-(2-acetyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate.

Molecular Properties

• Compound Name: 2-(2-acetyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate
• PubChem CID: 158774473
• Molecular Formula: C103H80F36I6O42S6-6
• Molecular Weight: 3627.48 g/mol
• Exact Mass: 3625.62
• IUPAC Name: 2-(2-acetyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate
• SMILES: CC(=O)Oc1cc(I)ccc1C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.CC(C)C(=O)Oc1cc(I)ccc1C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccc(I)cc1OC(=O)C12CC3CC(CC(C3)C1)C2.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccc(I)cc1OC(=O)C1CCCC1.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccc(I)cc1OC(=O)C1CCCCC1.O=C(Oc1cc(I)ccc1C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C22H21F6IO7S.C18H17F6IO7S.C18H11F6IO7S.C17H15F6IO7S.C15H13F6IO7S.C13H9F6IO7S/c23-21(24,25)20(22(26,27)28,10-37(32,33)34)36-17(30)15-2-1-14(29)6-16(15)35-18(31)19-7-11-3-12(8-19)5-13(4-11)9-19;2*19-17(20,21)16(18(22,23)24,9-33(28,29)30)32-15(27)12-7-6-11(25)8-13(12)31-14(26)10-4-2-1-3-5-10;18-16(19,20)15(17(21,22)23,8-32(27,28)29)31-14(26)11-6-5-10(24)7-12(11)30-13(25)9-3-1-2-4-9;1-7(2)11(23)28-10-5-8(22)3-4-9(10)12(24)29-13(14(16,17)18,15(19,20)21)6-30(25,26)27;1-6(21)26-9-4-7(20)2-3-8(9)10(22)27-11(12(14,15)16,13(17,18)19)5-28(23,24)25/h1-2,6,11-13H,3-5,7-10H2,(H,32,33,34);6-8,10H,1-5,9H2,(H,28,29,30);1-8H,9H2,(H,28,29,30);5-7,9H,1-4,8H2,(H,27,28,29);3-5,7H,6H2,1-2H3,(H,25,26,27);2-4H,5H2,1H3,(H,23,24,25)/p-6
• InChIKey: IQHLAIASHUDYIU-UHFFFAOYSA-H
• XLogP: 23.55
• TPSA: 658.80 Ų
• H-Bond Acceptors: 42
• Rotatable Bonds: 35
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3627.48
LogP ≤ 5	23.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	42

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-(2-acetyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate?

The IUPAC name of 2-(2-acetyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate (CID 158774473) is 2-(2-acetyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate.

What is the SMILES notation for 2-(2-acetyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate?

The canonical SMILES for 2-(2-acetyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate is CC(=O)Oc1cc(I)ccc1C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.CC(C)C(=O)Oc1cc(I)ccc1C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccc(I)cc1OC(=O)C12CC3CC(CC(C3)C1)C2.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccc(I)cc1OC(=O)C1CCCC1.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccc(I)cc1OC(=O)C1CCCCC1.O=C(Oc1cc(I)ccc1C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccccc1.

What is the InChIKey of 2-(2-acetyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate?

The InChIKey is IQHLAIASHUDYIU-UHFFFAOYSA-H. The full InChI is InChI=1S/C22H21F6IO7S.C18H17F6IO7S.C18H11F6IO7S.C17H15F6IO7S.C15H13F6IO7S.C13H9F6IO7S/c23-21(24,25)20(22(26,27)28,10-37(32,33)34)36-17(30)15-2-1-14(29)6-16(15)35-18(31)19-7-11-3-12(8-19)5-13(4-11)9-19;2*19-17(20,21)16(18(22,23)24,9-33(28,29)30)32-15(27)12-7-6-11(25)8-13(12)31-14(26)10-4-2-1-3-5-10;18-16(19,20)15(17(21,22)23,8-32(27,28)29)31-14(26)11-6-5-10(24)7-12(11)30-13(25)9-3-1-2-4-9;1-7(2)11(23)28-10-5-8(22)3-4-9(10)12(24)29-13(14(16,17)18,15(19,20)21)6-30(25,26)27;1-6(21)26-9-4-7(20)2-3-8(9)10(22)27-11(12(14,15)16,13(17,18)19)5-28(23,24)25/h1-2,6,11-13H,3-5,7-10H2,(H,32,33,34);6-8,10H,1-5,9H2,(H,28,29,30);1-8H,9H2,(H,28,29,30);5-7,9H,1-4,8H2,(H,27,28,29);3-5,7H,6H2,1-2H3,(H,25,26,27);2-4H,5H2,1H3,(H,23,24,25)/p-6.

What are the key properties of 2-(2-acetyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate?

2-(2-acetyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate has a molecular weight of 3627.48 g/mol, XLogP of 23.55, 35 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-acetyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate is sourced from PubChem (CID 158774473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).