1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxyethanesulfonate;2-[4-(4-iodobenzoyl)oxybutanoyloxy]ethanesulfonate;2-[3-(3-iodobenzoyl)oxypropanoyloxy]ethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate

C95H80F4I15O49S7-7 — CID 165027039

About 1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxyethanesulfonate;2-[4-(4-iodobenzoyl)oxybutanoyloxy]ethanesulfonate;2-[3-(3-iodobenzoyl)oxypropanoyloxy]ethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate

1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxyethanesulfonate;2-[4-(4-iodobenzoyl)oxybutanoyloxy]ethanesulfonate;2-[3-(3-iodobenzoyl)oxypropanoyloxy]ethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate (PubChem CID 165027039) has the molecular formula C95H80F4I15O49S7-7 and a molecular weight of 4209.66 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxyethanesulfonate;2-[4-(4-iodobenzoyl)oxybutanoyloxy]ethanesulfonate;2-[3-(3-iodobenzoyl)oxypropanoyloxy]ethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxyethanesulfonate;2-[4-(4-iodobenzoyl)oxybutanoyloxy]ethanesulfonate;2-[3-(3-iodobenzoyl)oxypropanoyloxy]ethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate
• PubChem CID: 165027039
• Molecular Formula: C95H80F4I15O49S7-7
• Molecular Weight: 4209.66 g/mol
• Exact Mass: 4207.75
• IUPAC Name: 1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxyethanesulfonate;2-[4-(4-iodobenzoyl)oxybutanoyloxy]ethanesulfonate;2-[3-(3-iodobenzoyl)oxypropanoyloxy]ethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate
• SMILES: O=C(CCCOC(=O)c1ccc(I)cc1)OCCS(=O)(=O)[O-].O=C(CCOC(=O)c1cccc(I)c1)OCCS(=O)(=O)[O-].O=C(COC(=O)c1cc(I)cc(I)c1I)OCC(F)(F)S(=O)(=O)[O-].O=C(COC(=O)c1ccccc1I)OCC(F)(F)S(=O)(=O)[O-].O=C(OC1C=CC(C(=O)OCCS(=O)(=O)[O-])CC1)c1cc(I)cc(I)c1I.O=C(OC1CCC(C(=O)OCCS(=O)(=O)[O-])CC1)c1cc(I)cc(I)c1I.O=C(OCCS(=O)(=O)[O-])c1ccc(OC(=O)c2cc(I)cc(I)c2I)cc1
• InChI: InChI=1S/C16H17I3O7S.C16H15I3O7S.C16H11I3O7S.C13H15IO7S.C12H13IO7S.C11H7F2I3O7S.C11H9F2IO7S/c3*17-10-7-12(14(19)13(18)8-10)16(21)26-11-3-1-9(2-4-11)15(20)25-5-6-27(22,23)24;14-11-5-3-10(4-6-11)13(16)21-7-1-2-12(15)20-8-9-22(17,18)19;13-10-3-1-2-9(8-10)12(15)20-5-4-11(14)19-6-7-21(16,17)18;12-11(13,24(19,20)21)4-23-8(17)3-22-10(18)6-1-5(14)2-7(15)9(6)16;12-11(13,22(17,18)19)6-21-9(15)5-20-10(16)7-3-1-2-4-8(7)14/h7-9,11H,1-6H2,(H,22,23,24);1,3,7-9,11H,2,4-6H2,(H,22,23,24);1-4,7-8H,5-6H2,(H,22,23,24);3-6H,1-2,7-9H2,(H,17,18,19);1-3,8H,4-7H2,(H,16,17,18);1-2H,3-4H2,(H,19,20,21);1-4H,5-6H2,(H,17,18,19)/p-7
• InChIKey: MBCQZLZOCODWNY-UHFFFAOYSA-G
• XLogP: 15.52
• TPSA: 768.60 Ų
• H-Bond Acceptors: 49
• Rotatable Bonds: 45
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4209.66
LogP ≤ 5	15.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxyethanesulfonate;2-[4-(4-iodobenzoyl)oxybutanoyloxy]ethanesulfonate;2-[3-(3-iodobenzoyl)oxypropanoyloxy]ethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate?

The IUPAC name of 1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxyethanesulfonate;2-[4-(4-iodobenzoyl)oxybutanoyloxy]ethanesulfonate;2-[3-(3-iodobenzoyl)oxypropanoyloxy]ethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate (CID 165027039) is 1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxyethanesulfonate;2-[4-(4-iodobenzoyl)oxybutanoyloxy]ethanesulfonate;2-[3-(3-iodobenzoyl)oxypropanoyloxy]ethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate.

What is the SMILES notation for 1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxyethanesulfonate;2-[4-(4-iodobenzoyl)oxybutanoyloxy]ethanesulfonate;2-[3-(3-iodobenzoyl)oxypropanoyloxy]ethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate?

The canonical SMILES for 1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxyethanesulfonate;2-[4-(4-iodobenzoyl)oxybutanoyloxy]ethanesulfonate;2-[3-(3-iodobenzoyl)oxypropanoyloxy]ethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate is O=C(CCCOC(=O)c1ccc(I)cc1)OCCS(=O)(=O)[O-].O=C(CCOC(=O)c1cccc(I)c1)OCCS(=O)(=O)[O-].O=C(COC(=O)c1cc(I)cc(I)c1I)OCC(F)(F)S(=O)(=O)[O-].O=C(COC(=O)c1ccccc1I)OCC(F)(F)S(=O)(=O)[O-].O=C(OC1C=CC(C(=O)OCCS(=O)(=O)[O-])CC1)c1cc(I)cc(I)c1I.O=C(OC1CCC(C(=O)OCCS(=O)(=O)[O-])CC1)c1cc(I)cc(I)c1I.O=C(OCCS(=O)(=O)[O-])c1ccc(OC(=O)c2cc(I)cc(I)c2I)cc1.

What is the InChIKey of 1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxyethanesulfonate;2-[4-(4-iodobenzoyl)oxybutanoyloxy]ethanesulfonate;2-[3-(3-iodobenzoyl)oxypropanoyloxy]ethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate?

The InChIKey is MBCQZLZOCODWNY-UHFFFAOYSA-G. The full InChI is InChI=1S/C16H17I3O7S.C16H15I3O7S.C16H11I3O7S.C13H15IO7S.C12H13IO7S.C11H7F2I3O7S.C11H9F2IO7S/c3*17-10-7-12(14(19)13(18)8-10)16(21)26-11-3-1-9(2-4-11)15(20)25-5-6-27(22,23)24;14-11-5-3-10(4-6-11)13(16)21-7-1-2-12(15)20-8-9-22(17,18)19;13-10-3-1-2-9(8-10)12(15)20-5-4-11(14)19-6-7-21(16,17)18;12-11(13,24(19,20)21)4-23-8(17)3-22-10(18)6-1-5(14)2-7(15)9(6)16;12-11(13,22(17,18)19)6-21-9(15)5-20-10(16)7-3-1-2-4-8(7)14/h7-9,11H,1-6H2,(H,22,23,24);1,3,7-9,11H,2,4-6H2,(H,22,23,24);1-4,7-8H,5-6H2,(H,22,23,24);3-6H,1-2,7-9H2,(H,17,18,19);1-3,8H,4-7H2,(H,16,17,18);1-2H,3-4H2,(H,19,20,21);1-4H,5-6H2,(H,17,18,19)/p-7.

What are the key properties of 1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxyethanesulfonate;2-[4-(4-iodobenzoyl)oxybutanoyloxy]ethanesulfonate;2-[3-(3-iodobenzoyl)oxypropanoyloxy]ethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate?

1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxyethanesulfonate;2-[4-(4-iodobenzoyl)oxybutanoyloxy]ethanesulfonate;2-[3-(3-iodobenzoyl)oxypropanoyloxy]ethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate has a molecular weight of 4209.66 g/mol, XLogP of 15.52, 45 rotatable bonds, 0 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxyethanesulfonate;2-[4-(4-iodobenzoyl)oxybutanoyloxy]ethanesulfonate;2-[3-(3-iodobenzoyl)oxypropanoyloxy]ethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate is sourced from PubChem (CID 165027039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).