1,1,2,2-tetrafluoro-4-[4-iodo-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxybutane-1-sulfonic acid

C19H23F4IO6S — CID 171598070

About 1,1,2,2-tetrafluoro-4-[4-iodo-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxybutane-1-sulfonic acid

1,1,2,2-tetrafluoro-4-[4-iodo-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxybutane-1-sulfonic acid (PubChem CID 171598070) has the molecular formula C19H23F4IO6S and a molecular weight of 582.35 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-4-[4-iodo-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxybutane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1,1,2,2-tetrafluoro-4-[4-iodo-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxybutane-1-sulfonic acid
• PubChem CID: 171598070
• Molecular Formula: C19H23F4IO6S
• Molecular Weight: 582.35 g/mol
• Exact Mass: 582.02
• IUPAC Name: 1,1,2,2-tetrafluoro-4-[4-iodo-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxybutane-1-sulfonic acid
• SMILES: CC(C)C1(Oc2cc(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O)ccc2I)CCCC1
• InChI: InChI=1S/C19H23F4IO6S/c1-12(2)17(7-3-4-8-17)30-15-11-13(5-6-14(15)24)16(25)29-10-9-18(20,21)19(22,23)31(26,27)28/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,26,27,28)
• InChIKey: CCBIUHIPWJDDSH-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.35
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-4-[4-iodo-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxybutane-1-sulfonic acid?

The IUPAC name of 1,1,2,2-tetrafluoro-4-[4-iodo-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxybutane-1-sulfonic acid (CID 171598070) is 1,1,2,2-tetrafluoro-4-[4-iodo-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxybutane-1-sulfonic acid.

What is the SMILES notation for 1,1,2,2-tetrafluoro-4-[4-iodo-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxybutane-1-sulfonic acid?

The canonical SMILES for 1,1,2,2-tetrafluoro-4-[4-iodo-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxybutane-1-sulfonic acid is CC(C)C1(Oc2cc(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O)ccc2I)CCCC1.

What is the InChIKey of 1,1,2,2-tetrafluoro-4-[4-iodo-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxybutane-1-sulfonic acid?

The InChIKey is CCBIUHIPWJDDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F4IO6S/c1-12(2)17(7-3-4-8-17)30-15-11-13(5-6-14(15)24)16(25)29-10-9-18(20,21)19(22,23)31(26,27)28/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,26,27,28).

What are the key properties of 1,1,2,2-tetrafluoro-4-[4-iodo-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxybutane-1-sulfonic acid?

1,1,2,2-tetrafluoro-4-[4-iodo-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxybutane-1-sulfonic acid has a molecular weight of 582.35 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2-tetrafluoro-4-[4-iodo-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxybutane-1-sulfonic acid is sourced from PubChem (CID 171598070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).