2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate

C103H79F6I18O37S5-5 — CID 157263149

About 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate

2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate (PubChem CID 157263149) has the molecular formula C103H79F6I18O37S5-5 and a molecular weight of 4467.32 g/mol. Its IUPAC name is 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate.

Molecular Properties

• Compound Name: 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate
• PubChem CID: 157263149
• Molecular Formula: C103H79F6I18O37S5-5
• Molecular Weight: 4467.32 g/mol
• Exact Mass: 4465.56
• IUPAC Name: 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate
• SMILES: O=C(OCC(F)(F)S(=O)(=O)[O-])C1CC(C(=O)Oc2c(I)cc(I)cc2I)CC(C(=O)Oc2c(I)cc(I)cc2I)C1.O=C(OCC(F)(F)S(=O)(=O)[O-])C1CCCC2C(C(=O)Oc3c(I)cc(I)cc3I)CCCC12.O=C(OCC(F)(F)S(=O)(=O)[O-])c1cccc2c(C(=O)Oc3c(I)cc(I)cc3I)cccc12.O=C(OCCS(=O)(=O)[O-])C1CCC2CC(C(=O)Oc3c(I)cc(I)cc3I)CCC2C1.O=C(OCCS(=O)(=O)[O-])c1ccc2cc(C(=O)Oc3c(I)cc(I)cc3I)ccc2c1
• InChI: InChI=1S/C23H16F2I6O9S.C20H21F2I3O7S.C20H11F2I3O7S.C20H23I3O7S.C20H13I3O7S/c24-23(25,41(35,36)37)8-38-20(32)9-1-10(21(33)39-18-14(28)4-12(26)5-15(18)29)3-11(2-9)22(34)40-19-16(30)6-13(27)7-17(19)31;2*21-20(22,33(28,29)30)9-31-18(26)13-5-1-4-12-11(13)3-2-6-14(12)19(27)32-17-15(24)7-10(23)8-16(17)25;2*21-15-9-16(22)18(17(23)10-15)30-20(25)14-4-2-11-7-13(3-1-12(11)8-14)19(24)29-5-6-31(26,27)28/h4-7,9-11H,1-3,8H2,(H,35,36,37);7-8,11-14H,1-6,9H2,(H,28,29,30);1-8H,9H2,(H,28,29,30);9-14H,1-8H2,(H,26,27,28);1-4,7-10H,5-6H2,(H,26,27,28)/p-5
• InChIKey: AXRSOMJIWXXQFJ-UHFFFAOYSA-I
• XLogP: 25.53
• TPSA: 575.30 Ų
• H-Bond Acceptors: 37
• Rotatable Bonds: 32
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4467.32
LogP ≤ 5	25.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate?

The IUPAC name of 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate (CID 157263149) is 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate.

What is the SMILES notation for 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate?

The canonical SMILES for 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate is O=C(OCC(F)(F)S(=O)(=O)[O-])C1CC(C(=O)Oc2c(I)cc(I)cc2I)CC(C(=O)Oc2c(I)cc(I)cc2I)C1.O=C(OCC(F)(F)S(=O)(=O)[O-])C1CCCC2C(C(=O)Oc3c(I)cc(I)cc3I)CCCC12.O=C(OCC(F)(F)S(=O)(=O)[O-])c1cccc2c(C(=O)Oc3c(I)cc(I)cc3I)cccc12.O=C(OCCS(=O)(=O)[O-])C1CCC2CC(C(=O)Oc3c(I)cc(I)cc3I)CCC2C1.O=C(OCCS(=O)(=O)[O-])c1ccc2cc(C(=O)Oc3c(I)cc(I)cc3I)ccc2c1.

What is the InChIKey of 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate?

The InChIKey is AXRSOMJIWXXQFJ-UHFFFAOYSA-I. The full InChI is InChI=1S/C23H16F2I6O9S.C20H21F2I3O7S.C20H11F2I3O7S.C20H23I3O7S.C20H13I3O7S/c24-23(25,41(35,36)37)8-38-20(32)9-1-10(21(33)39-18-14(28)4-12(26)5-15(18)29)3-11(2-9)22(34)40-19-16(30)6-13(27)7-17(19)31;2*21-20(22,33(28,29)30)9-31-18(26)13-5-1-4-12-11(13)3-2-6-14(12)19(27)32-17-15(24)7-10(23)8-16(17)25;2*21-15-9-16(22)18(17(23)10-15)30-20(25)14-4-2-11-7-13(3-1-12(11)8-14)19(24)29-5-6-31(26,27)28/h4-7,9-11H,1-3,8H2,(H,35,36,37);7-8,11-14H,1-6,9H2,(H,28,29,30);1-8H,9H2,(H,28,29,30);9-14H,1-8H2,(H,26,27,28);1-4,7-10H,5-6H2,(H,26,27,28)/p-5.

What are the key properties of 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate?

2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate has a molecular weight of 4467.32 g/mol, XLogP of 25.53, 32 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate is sourced from PubChem (CID 157263149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).