1,1,3,3,3-pentafluoro-2-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropane-1-sulfonic acid

C24H28F5IO7S — CID 171598031

About 1,1,3,3,3-pentafluoro-2-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropane-1-sulfonic acid (PubChem CID 171598031) has the molecular formula C24H28F5IO7S and a molecular weight of 682.44 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1,1,3,3,3-pentafluoro-2-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropane-1-sulfonic acid
• PubChem CID: 171598031
• Molecular Formula: C24H28F5IO7S
• Molecular Weight: 682.44 g/mol
• Exact Mass: 682.05
• IUPAC Name: 1,1,3,3,3-pentafluoro-2-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropane-1-sulfonic acid
• SMILES: CC(C)C(Oc1cc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)ccc1I)OC1CC2CC1C1CCCC21
• InChI: InChI=1S/C24H28F5IO7S/c1-11(2)21(35-18-10-13-8-16(18)15-5-3-4-14(13)15)36-19-9-12(6-7-17(19)30)20(31)37-22(23(25,26)27)24(28,29)38(32,33)34/h6-7,9,11,13-16,18,21-22H,3-5,8,10H2,1-2H3,(H,32,33,34)
• InChIKey: YEVWOQVNRSXZEO-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.44
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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 1,1,3,3,3-pentafluoro-2-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropane-1-sulfonic acid?

The IUPAC name of 1,1,3,3,3-pentafluoro-2-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropane-1-sulfonic acid (CID 171598031) is 1,1,3,3,3-pentafluoro-2-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropane-1-sulfonic acid.

What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropane-1-sulfonic acid?

The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropane-1-sulfonic acid is CC(C)C(Oc1cc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)ccc1I)OC1CC2CC1C1CCCC21.

What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropane-1-sulfonic acid?

The InChIKey is YEVWOQVNRSXZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F5IO7S/c1-11(2)21(35-18-10-13-8-16(18)15-5-3-4-14(13)15)36-19-9-12(6-7-17(19)30)20(31)37-22(23(25,26)27)24(28,29)38(32,33)34/h6-7,9,11,13-16,18,21-22H,3-5,8,10H2,1-2H3,(H,32,33,34).

What are the key properties of 1,1,3,3,3-pentafluoro-2-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropane-1-sulfonic acid?

1,1,3,3,3-pentafluoro-2-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropane-1-sulfonic acid has a molecular weight of 682.44 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,3,3,3-pentafluoro-2-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 171598031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).