1,1-difluoro-2-[2-(4-iodophenoxy)carbonyl-6-nitrobenzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-[2-(4-iodophenoxy)ethoxycarbonyl]-5-nitrobenzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-nitro-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonate;1,1-difluoro-2-[5-nitro-2-[2-(2,4,6-triiodophenoxy)ethoxycarbonyl]benzoyl]oxyethanesulfonate

C68H40F8I8N4O38S4-4 — CID 167623017

About 1,1-difluoro-2-[2-(4-iodophenoxy)carbonyl-6-nitrobenzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-[2-(4-iodophenoxy)ethoxycarbonyl]-5-nitrobenzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-nitro-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonate;1,1-difluoro-2-[5-nitro-2-[2-(2,4,6-triiodophenoxy)ethoxycarbonyl]benzoyl]oxyethanesulfonate

1,1-difluoro-2-[2-(4-iodophenoxy)carbonyl-6-nitrobenzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-[2-(4-iodophenoxy)ethoxycarbonyl]-5-nitrobenzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-nitro-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonate;1,1-difluoro-2-[5-nitro-2-[2-(2,4,6-triiodophenoxy)ethoxycarbonyl]benzoyl]oxyethanesulfonate (PubChem CID 167623017) has the molecular formula C68H40F8I8N4O38S4-4 and a molecular weight of 2816.54 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-(4-iodophenoxy)carbonyl-6-nitrobenzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-[2-(4-iodophenoxy)ethoxycarbonyl]-5-nitrobenzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-nitro-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonate;1,1-difluoro-2-[5-nitro-2-[2-(2,4,6-triiodophenoxy)ethoxycarbonyl]benzoyl]oxyethanesulfonate.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[2-(4-iodophenoxy)carbonyl-6-nitrobenzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-[2-(4-iodophenoxy)ethoxycarbonyl]-5-nitrobenzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-nitro-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonate;1,1-difluoro-2-[5-nitro-2-[2-(2,4,6-triiodophenoxy)ethoxycarbonyl]benzoyl]oxyethanesulfonate
• PubChem CID: 167623017
• Molecular Formula: C68H40F8I8N4O38S4-4
• Molecular Weight: 2816.54 g/mol
• Exact Mass: 2815.25
• IUPAC Name: 1,1-difluoro-2-[2-(4-iodophenoxy)carbonyl-6-nitrobenzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-[2-(4-iodophenoxy)ethoxycarbonyl]-5-nitrobenzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-nitro-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonate;1,1-difluoro-2-[5-nitro-2-[2-(2,4,6-triiodophenoxy)ethoxycarbonyl]benzoyl]oxyethanesulfonate
• SMILES: O=C(OCCOc1c(I)cc(I)cc1I)c1ccc([N+](=O)[O-])cc1C(=O)OCC(F)(F)S(=O)(=O)[O-].O=C(OCCOc1ccc(I)cc1)c1ccc([N+](=O)[O-])cc1C(=O)OCC(F)(F)S(=O)(=O)[O-].O=C(Oc1c(I)cc(I)cc1I)c1cccc([N+](=O)[O-])c1C(=O)OCC(F)(F)S(=O)(=O)[O-].O=C(Oc1ccc(I)cc1)c1cccc([N+](=O)[O-])c1C(=O)OCC(F)(F)S(=O)(=O)[O-]
• InChI: InChI=1S/C18H12F2I3NO10S.C18H14F2INO10S.C16H8F2I3NO9S.C16H10F2INO9S/c19-18(20,35(29,30)31)8-34-17(26)12-7-10(24(27)28)1-2-11(12)16(25)33-4-3-32-15-13(22)5-9(21)6-14(15)23;19-18(20,33(27,28)29)10-32-17(24)15-9-12(22(25)26)3-6-14(15)16(23)31-8-7-30-13-4-1-11(21)2-5-13;17-16(18,32(27,28)29)6-30-15(24)12-8(2-1-3-11(12)22(25)26)14(23)31-13-9(20)4-7(19)5-10(13)21;17-16(18,30(25,26)27)8-28-15(22)13-11(2-1-3-12(13)20(23)24)14(21)29-10-6-4-9(19)5-7-10/h1-2,5-7H,3-4,8H2,(H,29,30,31);1-6,9H,7-8,10H2,(H,27,28,29);1-5H,6H2,(H,27,28,29);1-7H,8H2,(H,25,26,27)/p-4
• InChIKey: MRWNMAHWWIGRQA-UHFFFAOYSA-J
• XLogP: 13.31
• TPSA: 630.22 Ų
• H-Bond Acceptors: 38
• Rotatable Bonds: 34
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2816.54
LogP ≤ 5	13.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2-(4-iodophenoxy)carbonyl-6-nitrobenzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-[2-(4-iodophenoxy)ethoxycarbonyl]-5-nitrobenzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-nitro-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonate;1,1-difluoro-2-[5-nitro-2-[2-(2,4,6-triiodophenoxy)ethoxycarbonyl]benzoyl]oxyethanesulfonate?

The IUPAC name of 1,1-difluoro-2-[2-(4-iodophenoxy)carbonyl-6-nitrobenzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-[2-(4-iodophenoxy)ethoxycarbonyl]-5-nitrobenzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-nitro-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonate;1,1-difluoro-2-[5-nitro-2-[2-(2,4,6-triiodophenoxy)ethoxycarbonyl]benzoyl]oxyethanesulfonate (CID 167623017) is 1,1-difluoro-2-[2-(4-iodophenoxy)carbonyl-6-nitrobenzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-[2-(4-iodophenoxy)ethoxycarbonyl]-5-nitrobenzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-nitro-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonate;1,1-difluoro-2-[5-nitro-2-[2-(2,4,6-triiodophenoxy)ethoxycarbonyl]benzoyl]oxyethanesulfonate.

What is the SMILES notation for 1,1-difluoro-2-[2-(4-iodophenoxy)carbonyl-6-nitrobenzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-[2-(4-iodophenoxy)ethoxycarbonyl]-5-nitrobenzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-nitro-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonate;1,1-difluoro-2-[5-nitro-2-[2-(2,4,6-triiodophenoxy)ethoxycarbonyl]benzoyl]oxyethanesulfonate?

The canonical SMILES for 1,1-difluoro-2-[2-(4-iodophenoxy)carbonyl-6-nitrobenzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-[2-(4-iodophenoxy)ethoxycarbonyl]-5-nitrobenzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-nitro-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonate;1,1-difluoro-2-[5-nitro-2-[2-(2,4,6-triiodophenoxy)ethoxycarbonyl]benzoyl]oxyethanesulfonate is O=C(OCCOc1c(I)cc(I)cc1I)c1ccc([N+](=O)[O-])cc1C(=O)OCC(F)(F)S(=O)(=O)[O-].O=C(OCCOc1ccc(I)cc1)c1ccc([N+](=O)[O-])cc1C(=O)OCC(F)(F)S(=O)(=O)[O-].O=C(Oc1c(I)cc(I)cc1I)c1cccc([N+](=O)[O-])c1C(=O)OCC(F)(F)S(=O)(=O)[O-].O=C(Oc1ccc(I)cc1)c1cccc([N+](=O)[O-])c1C(=O)OCC(F)(F)S(=O)(=O)[O-].

What is the InChIKey of 1,1-difluoro-2-[2-(4-iodophenoxy)carbonyl-6-nitrobenzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-[2-(4-iodophenoxy)ethoxycarbonyl]-5-nitrobenzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-nitro-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonate;1,1-difluoro-2-[5-nitro-2-[2-(2,4,6-triiodophenoxy)ethoxycarbonyl]benzoyl]oxyethanesulfonate?

The InChIKey is MRWNMAHWWIGRQA-UHFFFAOYSA-J. The full InChI is InChI=1S/C18H12F2I3NO10S.C18H14F2INO10S.C16H8F2I3NO9S.C16H10F2INO9S/c19-18(20,35(29,30)31)8-34-17(26)12-7-10(24(27)28)1-2-11(12)16(25)33-4-3-32-15-13(22)5-9(21)6-14(15)23;19-18(20,33(27,28)29)10-32-17(24)15-9-12(22(25)26)3-6-14(15)16(23)31-8-7-30-13-4-1-11(21)2-5-13;17-16(18,32(27,28)29)6-30-15(24)12-8(2-1-3-11(12)22(25)26)14(23)31-13-9(20)4-7(19)5-10(13)21;17-16(18,30(25,26)27)8-28-15(22)13-11(2-1-3-12(13)20(23)24)14(21)29-10-6-4-9(19)5-7-10/h1-2,5-7H,3-4,8H2,(H,29,30,31);1-6,9H,7-8,10H2,(H,27,28,29);1-5H,6H2,(H,27,28,29);1-7H,8H2,(H,25,26,27)/p-4.

What are the key properties of 1,1-difluoro-2-[2-(4-iodophenoxy)carbonyl-6-nitrobenzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-[2-(4-iodophenoxy)ethoxycarbonyl]-5-nitrobenzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-nitro-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonate;1,1-difluoro-2-[5-nitro-2-[2-(2,4,6-triiodophenoxy)ethoxycarbonyl]benzoyl]oxyethanesulfonate?

1,1-difluoro-2-[2-(4-iodophenoxy)carbonyl-6-nitrobenzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-[2-(4-iodophenoxy)ethoxycarbonyl]-5-nitrobenzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-nitro-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonate;1,1-difluoro-2-[5-nitro-2-[2-(2,4,6-triiodophenoxy)ethoxycarbonyl]benzoyl]oxyethanesulfonate has a molecular weight of 2816.54 g/mol, XLogP of 13.31, 34 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[2-(4-iodophenoxy)carbonyl-6-nitrobenzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-[2-(4-iodophenoxy)ethoxycarbonyl]-5-nitrobenzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-nitro-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonate;1,1-difluoro-2-[5-nitro-2-[2-(2,4,6-triiodophenoxy)ethoxycarbonyl]benzoyl]oxyethanesulfonate is sourced from PubChem (CID 167623017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).