1,1,3,3,3-pentafluoro-2-[5-iodo-2-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxypropane-1-sulfonic acid

C18H18F5IO8S — CID 170402093

About 1,1,3,3,3-pentafluoro-2-[5-iodo-2-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxypropane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-[5-iodo-2-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxypropane-1-sulfonic acid (PubChem CID 170402093) has the molecular formula C18H18F5IO8S and a molecular weight of 616.30 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[5-iodo-2-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxypropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1,1,3,3,3-pentafluoro-2-[5-iodo-2-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxypropane-1-sulfonic acid
• PubChem CID: 170402093
• Molecular Formula: C18H18F5IO8S
• Molecular Weight: 616.30 g/mol
• Exact Mass: 615.97
• IUPAC Name: 1,1,3,3,3-pentafluoro-2-[5-iodo-2-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxypropane-1-sulfonic acid
• SMILES: C=C(C)C(=O)OCCCCOc1ccc(I)cc1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
• InChI: InChI=1S/C18H18F5IO8S/c1-10(2)14(25)31-8-4-3-7-30-13-6-5-11(24)9-12(13)15(26)32-16(17(19,20)21)18(22,23)33(27,28)29/h5-6,9,16H,1,3-4,7-8H2,2H3,(H,27,28,29)
• InChIKey: YGLSFCUROKAWEA-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.30
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-[5-iodo-2-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxypropane-1-sulfonic acid?

The IUPAC name of 1,1,3,3,3-pentafluoro-2-[5-iodo-2-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxypropane-1-sulfonic acid (CID 170402093) is 1,1,3,3,3-pentafluoro-2-[5-iodo-2-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxypropane-1-sulfonic acid.

What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[5-iodo-2-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxypropane-1-sulfonic acid?

The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[5-iodo-2-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxypropane-1-sulfonic acid is C=C(C)C(=O)OCCCCOc1ccc(I)cc1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.

What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[5-iodo-2-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxypropane-1-sulfonic acid?

The InChIKey is YGLSFCUROKAWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F5IO8S/c1-10(2)14(25)31-8-4-3-7-30-13-6-5-11(24)9-12(13)15(26)32-16(17(19,20)21)18(22,23)33(27,28)29/h5-6,9,16H,1,3-4,7-8H2,2H3,(H,27,28,29).

What are the key properties of 1,1,3,3,3-pentafluoro-2-[5-iodo-2-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxypropane-1-sulfonic acid?

1,1,3,3,3-pentafluoro-2-[5-iodo-2-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxypropane-1-sulfonic acid has a molecular weight of 616.30 g/mol, XLogP of 4.14, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,3,3,3-pentafluoro-2-[5-iodo-2-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 170402093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).