2-(2-acetyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodo-2-propanoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-iodo-4-(prop-2-enoxycarbonylamino)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate

C93H71F36I6N3O42S6-6 — CID 159725245

About 2-(2-acetyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodo-2-propanoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-iodo-4-(prop-2-enoxycarbonylamino)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate

2-(2-acetyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodo-2-propanoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-iodo-4-(prop-2-enoxycarbonylamino)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate (PubChem CID 159725245) has the molecular formula C93H71F36I6N3O42S6-6 and a molecular weight of 3540.32 g/mol. Its IUPAC name is 2-(2-acetyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodo-2-propanoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-iodo-4-(prop-2-enoxycarbonylamino)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;3,3,3-trifluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodo-2-propanoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-iodo-4-(prop-2-enoxycarbonylamino)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate
• PubChem CID: 159725245
• Molecular Formula: C93H71F36I6N3O42S6-6
• Molecular Weight: 3540.32 g/mol
• Exact Mass: 3538.56
• IUPAC Name: 2-(2-acetyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodo-2-propanoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-iodo-4-(prop-2-enoxycarbonylamino)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate
• SMILES: C=CCOC(=O)Nc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1I.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.CCC(=O)Oc1cc(I)ccc1C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.CN(C(=O)OC(C)(C)C)c1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1I.O=C(Nc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1I)OCc1ccccc1
• InChI: InChI=1S/C19H14F6INO7S.C17H18F6INO7S.C15H12F6INO7S.C15H13F6IO7S.C14H11F6IO7S.C13H9F6IO7S/c20-18(21,22)17(19(23,24)25,10-35(30,31)32)34-15(28)12-6-7-14(13(26)8-12)27-16(29)33-9-11-4-2-1-3-5-11;1-14(2,3)32-13(27)25(4)11-6-5-9(7-10(11)24)12(26)31-15(16(18,19)20,17(21,22)23)8-33(28,29)30;1-2-5-29-12(25)23-10-4-3-8(6-9(10)22)11(24)30-13(14(16,17)18,15(19,20)21)7-31(26,27)28;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;1-2-10(22)27-9-5-7(21)3-4-8(9)11(23)28-12(13(15,16)17,14(18,19)20)6-29(24,25)26;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/h1-8H,9-10H2,(H,27,29)(H,30,31,32);5-7H,8H2,1-4H3,(H,28,29,30);2-4,6H,1,5,7H2,(H,23,25)(H,26,27,28);3-5,7H,6H2,1-2H3,(H,25,26,27);3-5H,2,6H2,1H3,(H,24,25,26);2-4H,5H2,1H3,(H,23,24,25)/p-6
• InChIKey: NANXCRJUVNZQSZ-UHFFFAOYSA-H
• XLogP: 21.80
• TPSA: 686.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 42
• Rotatable Bonds: 36
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3540.32
LogP ≤ 5	21.80
H-Bond Donors ≤ 5	2
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': 'isolated_alkene', '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;3,3,3-trifluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodo-2-propanoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-iodo-4-(prop-2-enoxycarbonylamino)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;3,3,3-trifluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodo-2-propanoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-iodo-4-(prop-2-enoxycarbonylamino)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate (CID 159725245) is 2-(2-acetyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodo-2-propanoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-iodo-4-(prop-2-enoxycarbonylamino)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;3,3,3-trifluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodo-2-propanoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-iodo-4-(prop-2-enoxycarbonylamino)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;3,3,3-trifluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodo-2-propanoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-iodo-4-(prop-2-enoxycarbonylamino)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate is C=CCOC(=O)Nc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1I.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.CCC(=O)Oc1cc(I)ccc1C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.CN(C(=O)OC(C)(C)C)c1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1I.O=C(Nc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1I)OCc1ccccc1.

What is the InChIKey of 2-(2-acetyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodo-2-propanoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-iodo-4-(prop-2-enoxycarbonylamino)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate?

The InChIKey is NANXCRJUVNZQSZ-UHFFFAOYSA-H. The full InChI is InChI=1S/C19H14F6INO7S.C17H18F6INO7S.C15H12F6INO7S.C15H13F6IO7S.C14H11F6IO7S.C13H9F6IO7S/c20-18(21,22)17(19(23,24)25,10-35(30,31)32)34-15(28)12-6-7-14(13(26)8-12)27-16(29)33-9-11-4-2-1-3-5-11;1-14(2,3)32-13(27)25(4)11-6-5-9(7-10(11)24)12(26)31-15(16(18,19)20,17(21,22)23)8-33(28,29)30;1-2-5-29-12(25)23-10-4-3-8(6-9(10)22)11(24)30-13(14(16,17)18,15(19,20)21)7-31(26,27)28;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;1-2-10(22)27-9-5-7(21)3-4-8(9)11(23)28-12(13(15,16)17,14(18,19)20)6-29(24,25)26;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/h1-8H,9-10H2,(H,27,29)(H,30,31,32);5-7H,8H2,1-4H3,(H,28,29,30);2-4,6H,1,5,7H2,(H,23,25)(H,26,27,28);3-5,7H,6H2,1-2H3,(H,25,26,27);3-5H,2,6H2,1H3,(H,24,25,26);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;3,3,3-trifluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodo-2-propanoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-iodo-4-(prop-2-enoxycarbonylamino)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate?

2-(2-acetyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodo-2-propanoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-iodo-4-(prop-2-enoxycarbonylamino)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate has a molecular weight of 3540.32 g/mol, XLogP of 21.80, 36 rotatable bonds, 2 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;3,3,3-trifluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodo-2-propanoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-iodo-4-(prop-2-enoxycarbonylamino)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate is sourced from PubChem (CID 159725245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).