2-[2-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyacetyl]oxy-1,1-difluoropropane-1-sulfonate;2-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-cyclopentyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,3,4,5-tetraiodo-6-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxypropane-1-sulfonate

C101H67F20I28O53S7-7 — CID 167584205

About 2-[2-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyacetyl]oxy-1,1-difluoropropane-1-sulfonate;2-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-cyclopentyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,3,4,5-tetraiodo-6-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxypropane-1-sulfonate

2-[2-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyacetyl]oxy-1,1-difluoropropane-1-sulfonate;2-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-cyclopentyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,3,4,5-tetraiodo-6-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxypropane-1-sulfonate (PubChem CID 167584205) has the molecular formula C101H67F20I28O53S7-7 and a molecular weight of 6286.34 g/mol. Its IUPAC name is 2-[2-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyacetyl]oxy-1,1-difluoropropane-1-sulfonate;2-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-cyclopentyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,3,4,5-tetraiodo-6-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[2-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyacetyl]oxy-1,1-difluoropropane-1-sulfonate;2-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-cyclopentyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,3,4,5-tetraiodo-6-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxypropane-1-sulfonate
• PubChem CID: 167584205
• Molecular Formula: C101H67F20I28O53S7-7
• Molecular Weight: 6286.34 g/mol
• Exact Mass: 6284.36
• IUPAC Name: 2-[2-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyacetyl]oxy-1,1-difluoropropane-1-sulfonate;2-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-cyclopentyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,3,4,5-tetraiodo-6-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxypropane-1-sulfonate
• SMILES: CC(OC(=O)COC(=O)c1c(I)c(I)c(I)c(I)c1C(=O)O)C(F)(F)S(=O)(=O)[O-].CC1(COC(=O)c2c(I)c(I)c(I)c(I)c2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CCO1.CCOC(=O)c1c(I)c(I)c(I)c(I)c1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.COC(=O)c1c(I)c(I)c(I)c(I)c1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(OC1CCCC1)c1c(I)c(I)c(I)c(I)c1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(OC1CCCCC1)c1c(I)c(I)c(I)c(I)c1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(OCC1CO1)c1c(I)c(I)c(I)c(I)c1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F
• InChI: InChI=1S/C17H15F3I4O7S.C16H13F3I4O8S.C16H13F3I4O7S.C14H9F3I4O8S.C13H9F3I4O7S.C13H8F2I4O9S.C12H7F3I4O7S/c18-17(19,20)8(6-32(27,28)29)31-16(26)10-9(11(21)13(23)14(24)12(10)22)15(25)30-7-4-2-1-3-5-7;1-15(2-3-30-15)5-29-13(24)7-8(10(21)12(23)11(22)9(7)20)14(25)31-6(16(17,18)19)4-32(26,27)28;17-16(18,19)7(5-31(26,27)28)30-15(25)9-8(10(20)12(22)13(23)11(9)21)14(24)29-6-3-1-2-4-6;15-14(16,17)5(3-30(24,25)26)29-13(23)7-6(12(22)28-2-4-1-27-4)8(18)10(20)11(21)9(7)19;1-2-26-11(21)5-6(8(18)10(20)9(19)7(5)17)12(22)27-4(13(14,15)16)3-28(23,24)25;1-3(13(14,15)29(24,25)26)28-4(20)2-27-12(23)6-5(11(21)22)7(16)9(18)10(19)8(6)17;1-25-10(20)4-5(7(17)9(19)8(18)6(4)16)11(21)26-3(12(13,14)15)2-27(22,23)24/h7-8H,1-6H2,(H,27,28,29);6H,2-5H2,1H3,(H,26,27,28);6-7H,1-5H2,(H,26,27,28);4-5H,1-3H2,(H,24,25,26);4H,2-3H2,1H3,(H,23,24,25);3H,2H2,1H3,(H,21,22)(H,24,25,26);3H,2H2,1H3,(H,22,23,24)/p-7
• InChIKey: HONVGBGKBHRFLB-UHFFFAOYSA-G
• XLogP: 27.90
• TPSA: 827.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 52
• Rotatable Bonds: 44
• Heavy Atoms: 209
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	6286.34
LogP ≤ 5	27.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyacetyl]oxy-1,1-difluoropropane-1-sulfonate;2-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-cyclopentyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,3,4,5-tetraiodo-6-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxypropane-1-sulfonate?

The IUPAC name of 2-[2-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyacetyl]oxy-1,1-difluoropropane-1-sulfonate;2-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-cyclopentyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,3,4,5-tetraiodo-6-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxypropane-1-sulfonate (CID 167584205) is 2-[2-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyacetyl]oxy-1,1-difluoropropane-1-sulfonate;2-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-cyclopentyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,3,4,5-tetraiodo-6-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxypropane-1-sulfonate.

What is the SMILES notation for 2-[2-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyacetyl]oxy-1,1-difluoropropane-1-sulfonate;2-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-cyclopentyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,3,4,5-tetraiodo-6-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxypropane-1-sulfonate?

The canonical SMILES for 2-[2-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyacetyl]oxy-1,1-difluoropropane-1-sulfonate;2-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-cyclopentyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,3,4,5-tetraiodo-6-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxypropane-1-sulfonate is CC(OC(=O)COC(=O)c1c(I)c(I)c(I)c(I)c1C(=O)O)C(F)(F)S(=O)(=O)[O-].CC1(COC(=O)c2c(I)c(I)c(I)c(I)c2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CCO1.CCOC(=O)c1c(I)c(I)c(I)c(I)c1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.COC(=O)c1c(I)c(I)c(I)c(I)c1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(OC1CCCC1)c1c(I)c(I)c(I)c(I)c1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(OC1CCCCC1)c1c(I)c(I)c(I)c(I)c1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(OCC1CO1)c1c(I)c(I)c(I)c(I)c1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.

What is the InChIKey of 2-[2-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyacetyl]oxy-1,1-difluoropropane-1-sulfonate;2-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-cyclopentyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,3,4,5-tetraiodo-6-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxypropane-1-sulfonate?

The InChIKey is HONVGBGKBHRFLB-UHFFFAOYSA-G. The full InChI is InChI=1S/C17H15F3I4O7S.C16H13F3I4O8S.C16H13F3I4O7S.C14H9F3I4O8S.C13H9F3I4O7S.C13H8F2I4O9S.C12H7F3I4O7S/c18-17(19,20)8(6-32(27,28)29)31-16(26)10-9(11(21)13(23)14(24)12(10)22)15(25)30-7-4-2-1-3-5-7;1-15(2-3-30-15)5-29-13(24)7-8(10(21)12(23)11(22)9(7)20)14(25)31-6(16(17,18)19)4-32(26,27)28;17-16(18,19)7(5-31(26,27)28)30-15(25)9-8(10(20)12(22)13(23)11(9)21)14(24)29-6-3-1-2-4-6;15-14(16,17)5(3-30(24,25)26)29-13(23)7-6(12(22)28-2-4-1-27-4)8(18)10(20)11(21)9(7)19;1-2-26-11(21)5-6(8(18)10(20)9(19)7(5)17)12(22)27-4(13(14,15)16)3-28(23,24)25;1-3(13(14,15)29(24,25)26)28-4(20)2-27-12(23)6-5(11(21)22)7(16)9(18)10(19)8(6)17;1-25-10(20)4-5(7(17)9(19)8(18)6(4)16)11(21)26-3(12(13,14)15)2-27(22,23)24/h7-8H,1-6H2,(H,27,28,29);6H,2-5H2,1H3,(H,26,27,28);6-7H,1-5H2,(H,26,27,28);4-5H,1-3H2,(H,24,25,26);4H,2-3H2,1H3,(H,23,24,25);3H,2H2,1H3,(H,21,22)(H,24,25,26);3H,2H2,1H3,(H,22,23,24)/p-7.

What are the key properties of 2-[2-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyacetyl]oxy-1,1-difluoropropane-1-sulfonate;2-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-cyclopentyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,3,4,5-tetraiodo-6-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxypropane-1-sulfonate?

2-[2-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyacetyl]oxy-1,1-difluoropropane-1-sulfonate;2-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-cyclopentyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,3,4,5-tetraiodo-6-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxypropane-1-sulfonate has a molecular weight of 6286.34 g/mol, XLogP of 27.90, 44 rotatable bonds, 1 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyacetyl]oxy-1,1-difluoropropane-1-sulfonate;2-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-cyclopentyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,3,4,5-tetraiodo-6-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxypropane-1-sulfonate is sourced from PubChem (CID 167584205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).