2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[3-(cyclohexylmethoxy)-4-iodobenzoyl]oxyethanesulfonate;2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxyethanesulfonate;3,3,3-trifluoro-2-(2-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate

C100H90F18I7O44S7-7 — CID 158670109

About 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[3-(cyclohexylmethoxy)-4-iodobenzoyl]oxyethanesulfonate;2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxyethanesulfonate;3,3,3-trifluoro-2-(2-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate

2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[3-(cyclohexylmethoxy)-4-iodobenzoyl]oxyethanesulfonate;2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxyethanesulfonate;3,3,3-trifluoro-2-(2-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate (PubChem CID 158670109) has the molecular formula C100H90F18I7O44S7-7 and a molecular weight of 3450.54 g/mol. Its IUPAC name is 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[3-(cyclohexylmethoxy)-4-iodobenzoyl]oxyethanesulfonate;2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxyethanesulfonate;3,3,3-trifluoro-2-(2-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[3-(cyclohexylmethoxy)-4-iodobenzoyl]oxyethanesulfonate;2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxyethanesulfonate;3,3,3-trifluoro-2-(2-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate
• PubChem CID: 158670109
• Molecular Formula: C100H90F18I7O44S7-7
• Molecular Weight: 3450.54 g/mol
• Exact Mass: 3448.59
• IUPAC Name: 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[3-(cyclohexylmethoxy)-4-iodobenzoyl]oxyethanesulfonate;2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxyethanesulfonate;3,3,3-trifluoro-2-(2-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate
• SMILES: O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccc(I)cc1.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1cccc(I)c1.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccccc1I.O=C(OCCS(=O)(=O)[O-])c1ccc(I)c(OC(=O)C2C3CC4OC(=O)C2C4C3)c1.O=C(OCCS(=O)(=O)[O-])c1ccc(I)c(OC(=O)C2CC3CCC2C3)c1.O=C(OCCS(=O)(=O)[O-])c1ccc(I)c(OC(=O)C2CCCCC2)c1.O=C(OCCS(=O)(=O)[O-])c1ccc(I)c(OCC2CCCCC2)c1
• InChI: InChI=1S/C18H17IO9S.C17H19IO7S.C16H19IO7S.C16H21IO6S.3C11H7F6IO5S/c19-11-2-1-8(16(20)26-3-4-29(23,24)25)6-13(11)28-17(21)14-9-5-10-12(7-9)27-18(22)15(10)14;18-14-4-3-12(16(19)24-5-6-26(21,22)23)9-15(14)25-17(20)13-8-10-1-2-11(13)7-10;17-13-7-6-12(15(18)23-8-9-25(20,21)22)10-14(13)24-16(19)11-4-2-1-3-5-11;17-14-7-6-13(16(18)22-8-9-24(19,20)21)10-15(14)23-11-12-4-2-1-3-5-12;12-10(13,14)9(11(15,16)17,5-24(20,21)22)23-8(19)6-1-3-7(18)4-2-6;12-10(13,14)9(11(15,16)17,5-24(20,21)22)23-8(19)6-2-1-3-7(18)4-6;12-10(13,14)9(11(15,16)17,5-24(20,21)22)23-8(19)6-3-1-2-4-7(6)18/h1-2,6,9-10,12,14-15H,3-5,7H2,(H,23,24,25);3-4,9-11,13H,1-2,5-8H2,(H,21,22,23);6-7,10-11H,1-5,8-9H2,(H,20,21,22);6-7,10,12H,1-5,8-9,11H2,(H,19,20,21);3*1-4H,5H2,(H,20,21,22)/p-7
• InChIKey: IDVOUZWZBXRZLU-UHFFFAOYSA-G
• XLogP: 17.43
• TPSA: 698.93 Ų
• H-Bond Acceptors: 44
• Rotatable Bonds: 37
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3450.54
LogP ≤ 5	17.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	44

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-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[3-(cyclohexylmethoxy)-4-iodobenzoyl]oxyethanesulfonate;2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxyethanesulfonate;3,3,3-trifluoro-2-(2-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate?

The IUPAC name of 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[3-(cyclohexylmethoxy)-4-iodobenzoyl]oxyethanesulfonate;2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxyethanesulfonate;3,3,3-trifluoro-2-(2-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate (CID 158670109) is 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[3-(cyclohexylmethoxy)-4-iodobenzoyl]oxyethanesulfonate;2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxyethanesulfonate;3,3,3-trifluoro-2-(2-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate.

What is the SMILES notation for 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[3-(cyclohexylmethoxy)-4-iodobenzoyl]oxyethanesulfonate;2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxyethanesulfonate;3,3,3-trifluoro-2-(2-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate?

The canonical SMILES for 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[3-(cyclohexylmethoxy)-4-iodobenzoyl]oxyethanesulfonate;2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxyethanesulfonate;3,3,3-trifluoro-2-(2-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate is O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccc(I)cc1.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1cccc(I)c1.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccccc1I.O=C(OCCS(=O)(=O)[O-])c1ccc(I)c(OC(=O)C2C3CC4OC(=O)C2C4C3)c1.O=C(OCCS(=O)(=O)[O-])c1ccc(I)c(OC(=O)C2CC3CCC2C3)c1.O=C(OCCS(=O)(=O)[O-])c1ccc(I)c(OC(=O)C2CCCCC2)c1.O=C(OCCS(=O)(=O)[O-])c1ccc(I)c(OCC2CCCCC2)c1.

What is the InChIKey of 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[3-(cyclohexylmethoxy)-4-iodobenzoyl]oxyethanesulfonate;2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxyethanesulfonate;3,3,3-trifluoro-2-(2-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate?

The InChIKey is IDVOUZWZBXRZLU-UHFFFAOYSA-G. The full InChI is InChI=1S/C18H17IO9S.C17H19IO7S.C16H19IO7S.C16H21IO6S.3C11H7F6IO5S/c19-11-2-1-8(16(20)26-3-4-29(23,24)25)6-13(11)28-17(21)14-9-5-10-12(7-9)27-18(22)15(10)14;18-14-4-3-12(16(19)24-5-6-26(21,22)23)9-15(14)25-17(20)13-8-10-1-2-11(13)7-10;17-13-7-6-12(15(18)23-8-9-25(20,21)22)10-14(13)24-16(19)11-4-2-1-3-5-11;17-14-7-6-13(16(18)22-8-9-24(19,20)21)10-15(14)23-11-12-4-2-1-3-5-12;12-10(13,14)9(11(15,16)17,5-24(20,21)22)23-8(19)6-1-3-7(18)4-2-6;12-10(13,14)9(11(15,16)17,5-24(20,21)22)23-8(19)6-2-1-3-7(18)4-6;12-10(13,14)9(11(15,16)17,5-24(20,21)22)23-8(19)6-3-1-2-4-7(6)18/h1-2,6,9-10,12,14-15H,3-5,7H2,(H,23,24,25);3-4,9-11,13H,1-2,5-8H2,(H,21,22,23);6-7,10-11H,1-5,8-9H2,(H,20,21,22);6-7,10,12H,1-5,8-9,11H2,(H,19,20,21);3*1-4H,5H2,(H,20,21,22)/p-7.

What are the key properties of 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[3-(cyclohexylmethoxy)-4-iodobenzoyl]oxyethanesulfonate;2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxyethanesulfonate;3,3,3-trifluoro-2-(2-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate?

2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[3-(cyclohexylmethoxy)-4-iodobenzoyl]oxyethanesulfonate;2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxyethanesulfonate;3,3,3-trifluoro-2-(2-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate has a molecular weight of 3450.54 g/mol, XLogP of 17.43, 37 rotatable bonds, 0 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[3-(cyclohexylmethoxy)-4-iodobenzoyl]oxyethanesulfonate;2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxyethanesulfonate;3,3,3-trifluoro-2-(2-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate is sourced from PubChem (CID 158670109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).