2-(2-acetyloxy-4-iodobenzoyl)oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonate;1,1-difluoro-2-[3-iodo-4-(prop-2-enoxycarbonylamino)benzoyl]oxyethanesulfonate;2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxyethanesulfonate;2-(4-iodo-2-propanoyloxybenzoyl)oxyethanesulfonate

C68H63F6I5N3O35S5-5 — CID 165082975

About 2-(2-acetyloxy-4-iodobenzoyl)oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonate;1,1-difluoro-2-[3-iodo-4-(prop-2-enoxycarbonylamino)benzoyl]oxyethanesulfonate;2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxyethanesulfonate;2-(4-iodo-2-propanoyloxybenzoyl)oxyethanesulfonate

2-(2-acetyloxy-4-iodobenzoyl)oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonate;1,1-difluoro-2-[3-iodo-4-(prop-2-enoxycarbonylamino)benzoyl]oxyethanesulfonate;2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxyethanesulfonate;2-(4-iodo-2-propanoyloxybenzoyl)oxyethanesulfonate (PubChem CID 165082975) has the molecular formula C68H63F6I5N3O35S5-5 and a molecular weight of 2391.08 g/mol. Its IUPAC name is 2-(2-acetyloxy-4-iodobenzoyl)oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonate;1,1-difluoro-2-[3-iodo-4-(prop-2-enoxycarbonylamino)benzoyl]oxyethanesulfonate;2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxyethanesulfonate;2-(4-iodo-2-propanoyloxybenzoyl)oxyethanesulfonate.

Molecular Properties

• Compound Name: 2-(2-acetyloxy-4-iodobenzoyl)oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonate;1,1-difluoro-2-[3-iodo-4-(prop-2-enoxycarbonylamino)benzoyl]oxyethanesulfonate;2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxyethanesulfonate;2-(4-iodo-2-propanoyloxybenzoyl)oxyethanesulfonate
• PubChem CID: 165082975
• Molecular Formula: C68H63F6I5N3O35S5-5
• Molecular Weight: 2391.08 g/mol
• Exact Mass: 2389.70
• IUPAC Name: 2-(2-acetyloxy-4-iodobenzoyl)oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonate;1,1-difluoro-2-[3-iodo-4-(prop-2-enoxycarbonylamino)benzoyl]oxyethanesulfonate;2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxyethanesulfonate;2-(4-iodo-2-propanoyloxybenzoyl)oxyethanesulfonate
• SMILES: C=CCOC(=O)Nc1ccc(C(=O)OCC(F)(F)S(=O)(=O)[O-])cc1I.CC(=O)Oc1cc(I)ccc1C(=O)OCC(F)(F)S(=O)(=O)[O-].CCC(=O)Oc1cc(I)ccc1C(=O)OCCS(=O)(=O)[O-].CN(C(=O)OC(C)(C)C)c1ccc(C(=O)OCC(F)(F)S(=O)(=O)[O-])cc1I.O=C(Nc1ccc(C(=O)OCCS(=O)(=O)[O-])cc1I)OCc1ccccc1
• InChI: InChI=1S/C17H16INO7S.C15H18F2INO7S.C13H12F2INO7S.C12H13IO7S.C11H9F2IO7S/c18-14-10-13(16(20)25-8-9-27(22,23)24)6-7-15(14)19-17(21)26-11-12-4-2-1-3-5-12;1-14(2,3)26-13(21)19(4)11-6-5-9(7-10(11)18)12(20)25-8-15(16,17)27(22,23)24;1-2-5-23-12(19)17-10-4-3-8(6-9(10)16)11(18)24-7-13(14,15)25(20,21)22;1-2-11(14)20-10-7-8(13)3-4-9(10)12(15)19-5-6-21(16,17)18;1-6(15)21-9-4-7(14)2-3-8(9)10(16)20-5-11(12,13)22(17,18)19/h1-7,10H,8-9,11H2,(H,19,21)(H,22,23,24);5-7H,8H2,1-4H3,(H,22,23,24);2-4,6H,1,5,7H2,(H,17,19)(H,20,21,22);3-4,7H,2,5-6H2,1H3,(H,16,17,18);2-4H,5H2,1H3,(H,17,18,19)/p-5
• InChIKey: VKSXNUJHQRYZSQ-UHFFFAOYSA-I
• XLogP: 10.84
• TPSA: 576.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 35
• Rotatable Bonds: 30
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2391.08
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	2
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': '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-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonate;1,1-difluoro-2-[3-iodo-4-(prop-2-enoxycarbonylamino)benzoyl]oxyethanesulfonate;2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxyethanesulfonate;2-(4-iodo-2-propanoyloxybenzoyl)oxyethanesulfonate?

The IUPAC name of 2-(2-acetyloxy-4-iodobenzoyl)oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonate;1,1-difluoro-2-[3-iodo-4-(prop-2-enoxycarbonylamino)benzoyl]oxyethanesulfonate;2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxyethanesulfonate;2-(4-iodo-2-propanoyloxybenzoyl)oxyethanesulfonate (CID 165082975) is 2-(2-acetyloxy-4-iodobenzoyl)oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonate;1,1-difluoro-2-[3-iodo-4-(prop-2-enoxycarbonylamino)benzoyl]oxyethanesulfonate;2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxyethanesulfonate;2-(4-iodo-2-propanoyloxybenzoyl)oxyethanesulfonate.

What is the SMILES notation for 2-(2-acetyloxy-4-iodobenzoyl)oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonate;1,1-difluoro-2-[3-iodo-4-(prop-2-enoxycarbonylamino)benzoyl]oxyethanesulfonate;2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxyethanesulfonate;2-(4-iodo-2-propanoyloxybenzoyl)oxyethanesulfonate?

The canonical SMILES for 2-(2-acetyloxy-4-iodobenzoyl)oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonate;1,1-difluoro-2-[3-iodo-4-(prop-2-enoxycarbonylamino)benzoyl]oxyethanesulfonate;2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxyethanesulfonate;2-(4-iodo-2-propanoyloxybenzoyl)oxyethanesulfonate is C=CCOC(=O)Nc1ccc(C(=O)OCC(F)(F)S(=O)(=O)[O-])cc1I.CC(=O)Oc1cc(I)ccc1C(=O)OCC(F)(F)S(=O)(=O)[O-].CCC(=O)Oc1cc(I)ccc1C(=O)OCCS(=O)(=O)[O-].CN(C(=O)OC(C)(C)C)c1ccc(C(=O)OCC(F)(F)S(=O)(=O)[O-])cc1I.O=C(Nc1ccc(C(=O)OCCS(=O)(=O)[O-])cc1I)OCc1ccccc1.

What is the InChIKey of 2-(2-acetyloxy-4-iodobenzoyl)oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonate;1,1-difluoro-2-[3-iodo-4-(prop-2-enoxycarbonylamino)benzoyl]oxyethanesulfonate;2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxyethanesulfonate;2-(4-iodo-2-propanoyloxybenzoyl)oxyethanesulfonate?

The InChIKey is VKSXNUJHQRYZSQ-UHFFFAOYSA-I. The full InChI is InChI=1S/C17H16INO7S.C15H18F2INO7S.C13H12F2INO7S.C12H13IO7S.C11H9F2IO7S/c18-14-10-13(16(20)25-8-9-27(22,23)24)6-7-15(14)19-17(21)26-11-12-4-2-1-3-5-12;1-14(2,3)26-13(21)19(4)11-6-5-9(7-10(11)18)12(20)25-8-15(16,17)27(22,23)24;1-2-5-23-12(19)17-10-4-3-8(6-9(10)16)11(18)24-7-13(14,15)25(20,21)22;1-2-11(14)20-10-7-8(13)3-4-9(10)12(15)19-5-6-21(16,17)18;1-6(15)21-9-4-7(14)2-3-8(9)10(16)20-5-11(12,13)22(17,18)19/h1-7,10H,8-9,11H2,(H,19,21)(H,22,23,24);5-7H,8H2,1-4H3,(H,22,23,24);2-4,6H,1,5,7H2,(H,17,19)(H,20,21,22);3-4,7H,2,5-6H2,1H3,(H,16,17,18);2-4H,5H2,1H3,(H,17,18,19)/p-5.

What are the key properties of 2-(2-acetyloxy-4-iodobenzoyl)oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonate;1,1-difluoro-2-[3-iodo-4-(prop-2-enoxycarbonylamino)benzoyl]oxyethanesulfonate;2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxyethanesulfonate;2-(4-iodo-2-propanoyloxybenzoyl)oxyethanesulfonate?

2-(2-acetyloxy-4-iodobenzoyl)oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonate;1,1-difluoro-2-[3-iodo-4-(prop-2-enoxycarbonylamino)benzoyl]oxyethanesulfonate;2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxyethanesulfonate;2-(4-iodo-2-propanoyloxybenzoyl)oxyethanesulfonate has a molecular weight of 2391.08 g/mol, XLogP of 10.84, 30 rotatable bonds, 2 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-acetyloxy-4-iodobenzoyl)oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonate;1,1-difluoro-2-[3-iodo-4-(prop-2-enoxycarbonylamino)benzoyl]oxyethanesulfonate;2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxyethanesulfonate;2-(4-iodo-2-propanoyloxybenzoyl)oxyethanesulfonate is sourced from PubChem (CID 165082975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).