1,1,2,2-tetrafluoro-4-[2-[4-iodo-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonic acid

C28H31F4IO10S — CID 171598027

About 1,1,2,2-tetrafluoro-4-[2-[4-iodo-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonic acid

1,1,2,2-tetrafluoro-4-[2-[4-iodo-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonic acid (PubChem CID 171598027) has the molecular formula C28H31F4IO10S and a molecular weight of 762.51 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-4-[2-[4-iodo-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1,1,2,2-tetrafluoro-4-[2-[4-iodo-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonic acid
• PubChem CID: 171598027
• Molecular Formula: C28H31F4IO10S
• Molecular Weight: 762.51 g/mol
• Exact Mass: 762.06
• IUPAC Name: 1,1,2,2-tetrafluoro-4-[2-[4-iodo-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonic acid
• SMILES: CC(C)C1(Oc2cc(C(=O)OC3C4CC5C3OC(=O)C5C4C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O)ccc2I)CCCC1
• InChI: InChI=1S/C28H31F4IO10S/c1-13(2)26(7-3-4-8-26)43-18-11-14(5-6-17(18)33)23(34)41-21-15-12-16-20(25(36)42-22(16)21)19(15)24(35)40-10-9-27(29,30)28(31,32)44(37,38)39/h5-6,11,13,15-16,19-22H,3-4,7-10,12H2,1-2H3,(H,37,38,39)
• InChIKey: XLHRVOVNHXWPLG-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 142.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.51
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[2-[4-iodo-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonic acid?

The IUPAC name of 1,1,2,2-tetrafluoro-4-[2-[4-iodo-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonic acid (CID 171598027) is 1,1,2,2-tetrafluoro-4-[2-[4-iodo-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonic acid.

What is the SMILES notation for 1,1,2,2-tetrafluoro-4-[2-[4-iodo-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonic acid?

The canonical SMILES for 1,1,2,2-tetrafluoro-4-[2-[4-iodo-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonic acid is CC(C)C1(Oc2cc(C(=O)OC3C4CC5C3OC(=O)C5C4C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O)ccc2I)CCCC1.

What is the InChIKey of 1,1,2,2-tetrafluoro-4-[2-[4-iodo-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonic acid?

The InChIKey is XLHRVOVNHXWPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F4IO10S/c1-13(2)26(7-3-4-8-26)43-18-11-14(5-6-17(18)33)23(34)41-21-15-12-16-20(25(36)42-22(16)21)19(15)24(35)40-10-9-27(29,30)28(31,32)44(37,38)39/h5-6,11,13,15-16,19-22H,3-4,7-10,12H2,1-2H3,(H,37,38,39).

What are the key properties of 1,1,2,2-tetrafluoro-4-[2-[4-iodo-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonic acid?

1,1,2,2-tetrafluoro-4-[2-[4-iodo-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonic acid has a molecular weight of 762.51 g/mol, XLogP of 5.02, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2-tetrafluoro-4-[2-[4-iodo-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonic acid is sourced from PubChem (CID 171598027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).