2-(2-benzoyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodo-2-propanoyloxybenzoyl)oxypropane-1-sulfonate

C77H67F15I5O35S5-5 — CID 160697787

About 2-(2-benzoyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodo-2-propanoyloxybenzoyl)oxypropane-1-sulfonate

2-(2-benzoyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodo-2-propanoyloxybenzoyl)oxypropane-1-sulfonate (PubChem CID 160697787) has the molecular formula C77H67F15I5O35S5-5 and a molecular weight of 2632.17 g/mol. Its IUPAC name is 2-(2-benzoyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodo-2-propanoyloxybenzoyl)oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 2-(2-benzoyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodo-2-propanoyloxybenzoyl)oxypropane-1-sulfonate
• PubChem CID: 160697787
• Molecular Formula: C77H67F15I5O35S5-5
• Molecular Weight: 2632.17 g/mol
• Exact Mass: 2630.71
• IUPAC Name: 2-(2-benzoyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodo-2-propanoyloxybenzoyl)oxypropane-1-sulfonate
• SMILES: CC(C)C(=O)Oc1cc(I)ccc1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(=O)Oc1cc(I)ccc1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(I)cc1OC(=O)C1CCCC1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(I)cc1OC(=O)C1CCCCC1.O=C(Oc1cc(I)ccc1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C17H18F3IO7S.C17H12F3IO7S.C16H16F3IO7S.C14H14F3IO7S.C13H12F3IO7S/c2*18-17(19,20)14(9-29(24,25)26)28-16(23)12-7-6-11(21)8-13(12)27-15(22)10-4-2-1-3-5-10;17-16(18,19)13(8-28(23,24)25)27-15(22)11-6-5-10(20)7-12(11)26-14(21)9-3-1-2-4-9;1-7(2)12(19)24-10-5-8(18)3-4-9(10)13(20)25-11(14(15,16)17)6-26(21,22)23;1-2-11(18)23-9-5-7(17)3-4-8(9)12(19)24-10(13(14,15)16)6-25(20,21)22/h6-8,10,14H,1-5,9H2,(H,24,25,26);1-8,14H,9H2,(H,24,25,26);5-7,9,13H,1-4,8H2,(H,23,24,25);3-5,7,11H,6H2,1-2H3,(H,21,22,23);3-5,10H,2,6H2,1H3,(H,20,21,22)/p-5
• InChIKey: RQFGXBBMALIJQS-UHFFFAOYSA-I
• XLogP: 14.30
• TPSA: 549.00 Ų
• H-Bond Acceptors: 35
• Rotatable Bonds: 30
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2632.17
LogP ≤ 5	14.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	35

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-benzoyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodo-2-propanoyloxybenzoyl)oxypropane-1-sulfonate?

The IUPAC name of 2-(2-benzoyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodo-2-propanoyloxybenzoyl)oxypropane-1-sulfonate (CID 160697787) is 2-(2-benzoyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodo-2-propanoyloxybenzoyl)oxypropane-1-sulfonate.

What is the SMILES notation for 2-(2-benzoyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodo-2-propanoyloxybenzoyl)oxypropane-1-sulfonate?

The canonical SMILES for 2-(2-benzoyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodo-2-propanoyloxybenzoyl)oxypropane-1-sulfonate is CC(C)C(=O)Oc1cc(I)ccc1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(=O)Oc1cc(I)ccc1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(I)cc1OC(=O)C1CCCC1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(I)cc1OC(=O)C1CCCCC1.O=C(Oc1cc(I)ccc1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccccc1.

What is the InChIKey of 2-(2-benzoyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodo-2-propanoyloxybenzoyl)oxypropane-1-sulfonate?

The InChIKey is RQFGXBBMALIJQS-UHFFFAOYSA-I. The full InChI is InChI=1S/C17H18F3IO7S.C17H12F3IO7S.C16H16F3IO7S.C14H14F3IO7S.C13H12F3IO7S/c2*18-17(19,20)14(9-29(24,25)26)28-16(23)12-7-6-11(21)8-13(12)27-15(22)10-4-2-1-3-5-10;17-16(18,19)13(8-28(23,24)25)27-15(22)11-6-5-10(20)7-12(11)26-14(21)9-3-1-2-4-9;1-7(2)12(19)24-10-5-8(18)3-4-9(10)13(20)25-11(14(15,16)17)6-26(21,22)23;1-2-11(18)23-9-5-7(17)3-4-8(9)12(19)24-10(13(14,15)16)6-25(20,21)22/h6-8,10,14H,1-5,9H2,(H,24,25,26);1-8,14H,9H2,(H,24,25,26);5-7,9,13H,1-4,8H2,(H,23,24,25);3-5,7,11H,6H2,1-2H3,(H,21,22,23);3-5,10H,2,6H2,1H3,(H,20,21,22)/p-5.

What are the key properties of 2-(2-benzoyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodo-2-propanoyloxybenzoyl)oxypropane-1-sulfonate?

2-(2-benzoyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodo-2-propanoyloxybenzoyl)oxypropane-1-sulfonate has a molecular weight of 2632.17 g/mol, XLogP of 14.30, 30 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-benzoyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodo-2-propanoyloxybenzoyl)oxypropane-1-sulfonate is sourced from PubChem (CID 160697787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).