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

C107H81F15I5O36S5-5 — CID 159098344

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

2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-iodobenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(naphthalene-1-carbonyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxypropane-1-sulfonate (PubChem CID 159098344) has the molecular formula C107H81F15I5O36S5-5 and a molecular weight of 3022.61 g/mol. Its IUPAC name is 2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-iodobenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(naphthalene-1-carbonyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-iodobenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(naphthalene-1-carbonyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxypropane-1-sulfonate
• PubChem CID: 159098344
• Molecular Formula: C107H81F15I5O36S5-5
• Molecular Weight: 3022.61 g/mol
• Exact Mass: 3020.81
• IUPAC Name: 2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-iodobenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(naphthalene-1-carbonyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxypropane-1-sulfonate
• SMILES: O=C(OC(CS(=O)(=O)[O-])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)c1ccc(I)cc1OC(=O)C12CC3CC(CC(C3)C1)C2.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(I)cc1OC(=O)C1C=Cc2ccccc21.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(I)cc1OC(=O)C1c2ccccc2-c2ccccc21.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(I)cc1OC(=O)c1cccc2ccccc12
• InChI: InChI=1S/C24H16F3IO7S.C21H20F3IO8S.C21H22F3IO7S.C21H14F3IO7S.C20H14F3IO7S/c25-24(26,27)20(12-36(31,32)33)35-22(29)18-10-9-13(28)11-19(18)34-23(30)21-16-7-3-1-5-14(16)15-6-2-4-8-17(15)21;22-21(23,24)16(9-34(29,30)31)33-18(27)14-2-1-13(25)5-15(14)32-19(28)20-6-10-3-11(7-20)17(26)12(4-10)8-20;22-21(23,24)17(10-33(28,29)30)32-18(26)15-2-1-14(25)6-16(15)31-19(27)20-7-11-3-12(8-20)5-13(4-11)9-20;22-21(23,24)18(11-33(28,29)30)32-20(27)16-9-8-13(25)10-17(16)31-19(26)15-7-3-5-12-4-1-2-6-14(12)15;21-20(22,23)17(10-32(27,28)29)31-19(26)15-8-6-12(24)9-16(15)30-18(25)14-7-5-11-3-1-2-4-13(11)14/h1-11,20-21H,12H2,(H,31,32,33);1-2,5,10-12,16H,3-4,6-9H2,(H,29,30,31);1-2,6,11-13,17H,3-5,7-10H2,(H,28,29,30);1-10,18H,11H2,(H,28,29,30);1-9,14,17H,10H2,(H,27,28,29)/p-5
• InChIKey: KCYMBVPNQLACIP-UHFFFAOYSA-I
• XLogP: 19.85
• TPSA: 566.07 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 30
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3022.61
LogP ≤ 5	19.85
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-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-iodobenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(naphthalene-1-carbonyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxypropane-1-sulfonate?

The IUPAC name of 2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-iodobenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(naphthalene-1-carbonyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxypropane-1-sulfonate (CID 159098344) is 2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-iodobenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(naphthalene-1-carbonyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxypropane-1-sulfonate.

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

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

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

The InChIKey is KCYMBVPNQLACIP-UHFFFAOYSA-I. The full InChI is InChI=1S/C24H16F3IO7S.C21H20F3IO8S.C21H22F3IO7S.C21H14F3IO7S.C20H14F3IO7S/c25-24(26,27)20(12-36(31,32)33)35-22(29)18-10-9-13(28)11-19(18)34-23(30)21-16-7-3-1-5-14(16)15-6-2-4-8-17(15)21;22-21(23,24)16(9-34(29,30)31)33-18(27)14-2-1-13(25)5-15(14)32-19(28)20-6-10-3-11(7-20)17(26)12(4-10)8-20;22-21(23,24)17(10-33(28,29)30)32-18(26)15-2-1-14(25)6-16(15)31-19(27)20-7-11-3-12(8-20)5-13(4-11)9-20;22-21(23,24)18(11-33(28,29)30)32-20(27)16-9-8-13(25)10-17(16)31-19(26)15-7-3-5-12-4-1-2-6-14(12)15;21-20(22,23)17(10-32(27,28)29)31-19(26)15-8-6-12(24)9-16(15)30-18(25)14-7-5-11-3-1-2-4-13(11)14/h1-11,20-21H,12H2,(H,31,32,33);1-2,5,10-12,16H,3-4,6-9H2,(H,29,30,31);1-2,6,11-13,17H,3-5,7-10H2,(H,28,29,30);1-10,18H,11H2,(H,28,29,30);1-9,14,17H,10H2,(H,27,28,29)/p-5.

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

2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-iodobenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(naphthalene-1-carbonyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxypropane-1-sulfonate has a molecular weight of 3022.61 g/mol, XLogP of 19.85, 30 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-iodobenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(naphthalene-1-carbonyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxypropane-1-sulfonate is sourced from PubChem (CID 159098344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).