2-(4-amino-3-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-(3-bromo-5-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid;3,3,3-trifluoro-2-(2-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(2-hydroxy-5-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(2-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(4-iodo-3-methylbenzoyl)oxypropane-1-sulfonic acid

C81H66BrF24I8NO42S8 — CID 162236359

About 2-(4-amino-3-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-(3-bromo-5-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid;3,3,3-trifluoro-2-(2-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(2-hydroxy-5-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(2-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(4-iodo-3-methylbenzoyl)oxypropane-1-sulfonic acid

2-(4-amino-3-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-(3-bromo-5-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid;3,3,3-trifluoro-2-(2-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(2-hydroxy-5-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(2-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(4-iodo-3-methylbenzoyl)oxypropane-1-sulfonic acid (PubChem CID 162236359) has the molecular formula C81H66BrF24I8NO42S8 and a molecular weight of 3533.01 g/mol. Its IUPAC name is 2-(4-amino-3-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-(3-bromo-5-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid;3,3,3-trifluoro-2-(2-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(2-hydroxy-5-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(2-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(4-iodo-3-methylbenzoyl)oxypropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-(4-amino-3-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-(3-bromo-5-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid;3,3,3-trifluoro-2-(2-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(2-hydroxy-5-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(2-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(4-iodo-3-methylbenzoyl)oxypropane-1-sulfonic acid
• PubChem CID: 162236359
• Molecular Formula: C81H66BrF24I8NO42S8
• Molecular Weight: 3533.01 g/mol
• Exact Mass: 3530.20
• IUPAC Name: 2-(4-amino-3-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-(3-bromo-5-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid;3,3,3-trifluoro-2-(2-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(2-hydroxy-5-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(2-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(4-iodo-3-methylbenzoyl)oxypropane-1-sulfonic acid
• SMILES: Cc1cc(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)ccc1I.Nc1ccc(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)cc1I.O=C(OC(CS(=O)(=O)O)C(F)(F)F)c1cc(Br)cc(I)c1.O=C(OC(CS(=O)(=O)O)C(F)(F)F)c1cc(I)ccc1O.O=C(OC(CS(=O)(=O)O)C(F)(F)F)c1ccc(I)cc1.O=C(OC(CS(=O)(=O)O)C(F)(F)F)c1ccc(I)cc1O.O=C(OC(CS(=O)(=O)O)C(F)(F)F)c1cccc(I)c1.O=C(OC(CS(=O)(=O)O)C(F)(F)F)c1ccccc1I
• InChI: InChI=1S/C11H10F3IO5S.C10H7BrF3IO5S.C10H9F3INO5S.2C10H8F3IO6S.3C10H8F3IO5S/c1-6-4-7(2-3-8(6)15)10(16)20-9(11(12,13)14)5-21(17,18)19;11-6-1-5(2-7(15)3-6)9(16)20-8(10(12,13)14)4-21(17,18)19;11-10(12,13)8(4-21(17,18)19)20-9(16)5-1-2-7(15)6(14)3-5;11-10(12,13)8(4-21(17,18)19)20-9(16)6-3-5(14)1-2-7(6)15;11-10(12,13)8(4-21(17,18)19)20-9(16)6-2-1-5(14)3-7(6)15;11-10(12,13)8(5-20(16,17)18)19-9(15)6-1-3-7(14)4-2-6;11-10(12,13)8(5-20(16,17)18)19-9(15)6-2-1-3-7(14)4-6;11-10(12,13)8(5-20(16,17)18)19-9(15)6-3-1-2-4-7(6)14/h2-4,9H,5H2,1H3,(H,17,18,19);1-3,8H,4H2,(H,17,18,19);1-3,8H,4,15H2,(H,17,18,19);2*1-3,8,15H,4H2,(H,17,18,19);3*1-4,8H,5H2,(H,16,17,18)
• InChIKey: ZWCOSIQCHSORQT-UHFFFAOYSA-N
• XLogP: 18.20
• TPSA: 711.84 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 35
• Rotatable Bonds: 32
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3533.01
LogP ≤ 5	18.20
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-(4-amino-3-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-(3-bromo-5-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid;3,3,3-trifluoro-2-(2-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(2-hydroxy-5-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(2-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(4-iodo-3-methylbenzoyl)oxypropane-1-sulfonic acid?

The IUPAC name of 2-(4-amino-3-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-(3-bromo-5-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid;3,3,3-trifluoro-2-(2-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(2-hydroxy-5-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(2-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(4-iodo-3-methylbenzoyl)oxypropane-1-sulfonic acid (CID 162236359) is 2-(4-amino-3-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-(3-bromo-5-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid;3,3,3-trifluoro-2-(2-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(2-hydroxy-5-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(2-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(4-iodo-3-methylbenzoyl)oxypropane-1-sulfonic acid.

What is the SMILES notation for 2-(4-amino-3-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-(3-bromo-5-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid;3,3,3-trifluoro-2-(2-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(2-hydroxy-5-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(2-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(4-iodo-3-methylbenzoyl)oxypropane-1-sulfonic acid?

The canonical SMILES for 2-(4-amino-3-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-(3-bromo-5-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid;3,3,3-trifluoro-2-(2-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(2-hydroxy-5-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(2-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(4-iodo-3-methylbenzoyl)oxypropane-1-sulfonic acid is Cc1cc(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)ccc1I.Nc1ccc(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)cc1I.O=C(OC(CS(=O)(=O)O)C(F)(F)F)c1cc(Br)cc(I)c1.O=C(OC(CS(=O)(=O)O)C(F)(F)F)c1cc(I)ccc1O.O=C(OC(CS(=O)(=O)O)C(F)(F)F)c1ccc(I)cc1.O=C(OC(CS(=O)(=O)O)C(F)(F)F)c1ccc(I)cc1O.O=C(OC(CS(=O)(=O)O)C(F)(F)F)c1cccc(I)c1.O=C(OC(CS(=O)(=O)O)C(F)(F)F)c1ccccc1I.

What is the InChIKey of 2-(4-amino-3-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-(3-bromo-5-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid;3,3,3-trifluoro-2-(2-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(2-hydroxy-5-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(2-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(4-iodo-3-methylbenzoyl)oxypropane-1-sulfonic acid?

The InChIKey is ZWCOSIQCHSORQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3IO5S.C10H7BrF3IO5S.C10H9F3INO5S.2C10H8F3IO6S.3C10H8F3IO5S/c1-6-4-7(2-3-8(6)15)10(16)20-9(11(12,13)14)5-21(17,18)19;11-6-1-5(2-7(15)3-6)9(16)20-8(10(12,13)14)4-21(17,18)19;11-10(12,13)8(4-21(17,18)19)20-9(16)5-1-2-7(15)6(14)3-5;11-10(12,13)8(4-21(17,18)19)20-9(16)6-3-5(14)1-2-7(6)15;11-10(12,13)8(4-21(17,18)19)20-9(16)6-2-1-5(14)3-7(6)15;11-10(12,13)8(5-20(16,17)18)19-9(15)6-1-3-7(14)4-2-6;11-10(12,13)8(5-20(16,17)18)19-9(15)6-2-1-3-7(14)4-6;11-10(12,13)8(5-20(16,17)18)19-9(15)6-3-1-2-4-7(6)14/h2-4,9H,5H2,1H3,(H,17,18,19);1-3,8H,4H2,(H,17,18,19);1-3,8H,4,15H2,(H,17,18,19);2*1-3,8,15H,4H2,(H,17,18,19);3*1-4,8H,5H2,(H,16,17,18).

What are the key properties of 2-(4-amino-3-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-(3-bromo-5-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid;3,3,3-trifluoro-2-(2-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(2-hydroxy-5-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(2-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(4-iodo-3-methylbenzoyl)oxypropane-1-sulfonic acid?

2-(4-amino-3-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-(3-bromo-5-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid;3,3,3-trifluoro-2-(2-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(2-hydroxy-5-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(2-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(4-iodo-3-methylbenzoyl)oxypropane-1-sulfonic acid has a molecular weight of 3533.01 g/mol, XLogP of 18.20, 32 rotatable bonds, 11 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-amino-3-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-(3-bromo-5-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid;3,3,3-trifluoro-2-(2-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(2-hydroxy-5-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(2-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(4-iodo-3-methylbenzoyl)oxypropane-1-sulfonic acid is sourced from PubChem (CID 162236359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).