5-methyl-4-(2,3,4,5,6-pentaiodobenzoyl)oxy-2-propan-2-ylbenzenesulfonic acid

C17H13I5O5S — CID 170531373

About 5-methyl-4-(2,3,4,5,6-pentaiodobenzoyl)oxy-2-propan-2-ylbenzenesulfonic acid

5-methyl-4-(2,3,4,5,6-pentaiodobenzoyl)oxy-2-propan-2-ylbenzenesulfonic acid (PubChem CID 170531373) has the molecular formula C17H13I5O5S and a molecular weight of 963.87 g/mol. Its IUPAC name is 5-methyl-4-(2,3,4,5,6-pentaiodobenzoyl)oxy-2-propan-2-ylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 5-methyl-4-(2,3,4,5,6-pentaiodobenzoyl)oxy-2-propan-2-ylbenzenesulfonic acid
• PubChem CID: 170531373
• Molecular Formula: C17H13I5O5S
• Molecular Weight: 963.87 g/mol
• Exact Mass: 963.57
• IUPAC Name: 5-methyl-4-(2,3,4,5,6-pentaiodobenzoyl)oxy-2-propan-2-ylbenzenesulfonic acid
• SMILES: Cc1cc(S(=O)(=O)O)c(C(C)C)cc1OC(=O)c1c(I)c(I)c(I)c(I)c1I
• InChI: InChI=1S/C17H13I5O5S/c1-6(2)8-5-9(7(3)4-10(8)28(24,25)26)27-17(23)11-12(18)14(20)16(22)15(21)13(11)19/h4-6H,1-3H3,(H,24,25,26)
• InChIKey: MMZUZSZHUAQMRN-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.87
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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 5-methyl-4-(2,3,4,5,6-pentaiodobenzoyl)oxy-2-propan-2-ylbenzenesulfonic acid?

The IUPAC name of 5-methyl-4-(2,3,4,5,6-pentaiodobenzoyl)oxy-2-propan-2-ylbenzenesulfonic acid (CID 170531373) is 5-methyl-4-(2,3,4,5,6-pentaiodobenzoyl)oxy-2-propan-2-ylbenzenesulfonic acid.

What is the SMILES notation for 5-methyl-4-(2,3,4,5,6-pentaiodobenzoyl)oxy-2-propan-2-ylbenzenesulfonic acid?

The canonical SMILES for 5-methyl-4-(2,3,4,5,6-pentaiodobenzoyl)oxy-2-propan-2-ylbenzenesulfonic acid is Cc1cc(S(=O)(=O)O)c(C(C)C)cc1OC(=O)c1c(I)c(I)c(I)c(I)c1I.

What is the InChIKey of 5-methyl-4-(2,3,4,5,6-pentaiodobenzoyl)oxy-2-propan-2-ylbenzenesulfonic acid?

The InChIKey is MMZUZSZHUAQMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13I5O5S/c1-6(2)8-5-9(7(3)4-10(8)28(24,25)26)27-17(23)11-12(18)14(20)16(22)15(21)13(11)19/h4-6H,1-3H3,(H,24,25,26).

What are the key properties of 5-methyl-4-(2,3,4,5,6-pentaiodobenzoyl)oxy-2-propan-2-ylbenzenesulfonic acid?

5-methyl-4-(2,3,4,5,6-pentaiodobenzoyl)oxy-2-propan-2-ylbenzenesulfonic acid has a molecular weight of 963.87 g/mol, XLogP of 6.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-4-(2,3,4,5,6-pentaiodobenzoyl)oxy-2-propan-2-ylbenzenesulfonic acid is sourced from PubChem (CID 170531373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).