2,6-diiodo-4-[2-[(2,3,4,5,6-pentafluorobenzoyl)oxymethyl]-2-[(2,4,6-triiodobenzoyl)oxymethyl]butanoyl]oxybenzenesulfonic acid

C26H14F5I5O9S — CID 177131759

About 2,6-diiodo-4-[2-[(2,3,4,5,6-pentafluorobenzoyl)oxymethyl]-2-[(2,4,6-triiodobenzoyl)oxymethyl]butanoyl]oxybenzenesulfonic acid

2,6-diiodo-4-[2-[(2,3,4,5,6-pentafluorobenzoyl)oxymethyl]-2-[(2,4,6-triiodobenzoyl)oxymethyl]butanoyl]oxybenzenesulfonic acid (PubChem CID 177131759) has the molecular formula C26H14F5I5O9S and a molecular weight of 1231.97 g/mol. Its IUPAC name is 2,6-diiodo-4-[2-[(2,3,4,5,6-pentafluorobenzoyl)oxymethyl]-2-[(2,4,6-triiodobenzoyl)oxymethyl]butanoyl]oxybenzenesulfonic acid.

Molecular Properties

• Compound Name: 2,6-diiodo-4-[2-[(2,3,4,5,6-pentafluorobenzoyl)oxymethyl]-2-[(2,4,6-triiodobenzoyl)oxymethyl]butanoyl]oxybenzenesulfonic acid
• PubChem CID: 177131759
• Molecular Formula: C26H14F5I5O9S
• Molecular Weight: 1231.97 g/mol
• Exact Mass: 1231.55
• IUPAC Name: 2,6-diiodo-4-[2-[(2,3,4,5,6-pentafluorobenzoyl)oxymethyl]-2-[(2,4,6-triiodobenzoyl)oxymethyl]butanoyl]oxybenzenesulfonic acid
• SMILES: CCC(COC(=O)c1c(I)cc(I)cc1I)(COC(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)Oc1cc(I)c(S(=O)(=O)O)c(I)c1
• InChI: InChI=1S/C26H14F5I5O9S/c1-2-26(7-43-23(37)15-11(33)3-9(32)4-12(15)34,8-44-24(38)16-17(27)19(29)21(31)20(30)18(16)28)25(39)45-10-5-13(35)22(14(36)6-10)46(40,41)42/h3-6H,2,7-8H2,1H3,(H,40,41,42)
• InChIKey: MWNXMUIRAJKKML-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 133.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1231.97
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 2,6-diiodo-4-[2-[(2,3,4,5,6-pentafluorobenzoyl)oxymethyl]-2-[(2,4,6-triiodobenzoyl)oxymethyl]butanoyl]oxybenzenesulfonic acid?

The IUPAC name of 2,6-diiodo-4-[2-[(2,3,4,5,6-pentafluorobenzoyl)oxymethyl]-2-[(2,4,6-triiodobenzoyl)oxymethyl]butanoyl]oxybenzenesulfonic acid (CID 177131759) is 2,6-diiodo-4-[2-[(2,3,4,5,6-pentafluorobenzoyl)oxymethyl]-2-[(2,4,6-triiodobenzoyl)oxymethyl]butanoyl]oxybenzenesulfonic acid.

What is the SMILES notation for 2,6-diiodo-4-[2-[(2,3,4,5,6-pentafluorobenzoyl)oxymethyl]-2-[(2,4,6-triiodobenzoyl)oxymethyl]butanoyl]oxybenzenesulfonic acid?

The canonical SMILES for 2,6-diiodo-4-[2-[(2,3,4,5,6-pentafluorobenzoyl)oxymethyl]-2-[(2,4,6-triiodobenzoyl)oxymethyl]butanoyl]oxybenzenesulfonic acid is CCC(COC(=O)c1c(I)cc(I)cc1I)(COC(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)Oc1cc(I)c(S(=O)(=O)O)c(I)c1.

What is the InChIKey of 2,6-diiodo-4-[2-[(2,3,4,5,6-pentafluorobenzoyl)oxymethyl]-2-[(2,4,6-triiodobenzoyl)oxymethyl]butanoyl]oxybenzenesulfonic acid?

The InChIKey is MWNXMUIRAJKKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F5I5O9S/c1-2-26(7-43-23(37)15-11(33)3-9(32)4-12(15)34,8-44-24(38)16-17(27)19(29)21(31)20(30)18(16)28)25(39)45-10-5-13(35)22(14(36)6-10)46(40,41)42/h3-6H,2,7-8H2,1H3,(H,40,41,42).

What are the key properties of 2,6-diiodo-4-[2-[(2,3,4,5,6-pentafluorobenzoyl)oxymethyl]-2-[(2,4,6-triiodobenzoyl)oxymethyl]butanoyl]oxybenzenesulfonic acid?

2,6-diiodo-4-[2-[(2,3,4,5,6-pentafluorobenzoyl)oxymethyl]-2-[(2,4,6-triiodobenzoyl)oxymethyl]butanoyl]oxybenzenesulfonic acid has a molecular weight of 1231.97 g/mol, XLogP of 7.67, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-diiodo-4-[2-[(2,3,4,5,6-pentafluorobenzoyl)oxymethyl]-2-[(2,4,6-triiodobenzoyl)oxymethyl]butanoyl]oxybenzenesulfonic acid is sourced from PubChem (CID 177131759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).