1,1,2-trifluoro-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-carbonyl)oxybutane-1-sulfonate

C18H15F3IO9S- — CID 172504926

About 1,1,2-trifluoro-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-carbonyl)oxybutane-1-sulfonate

1,1,2-trifluoro-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-carbonyl)oxybutane-1-sulfonate (PubChem CID 172504926) has the molecular formula C18H15F3IO9S- and a molecular weight of 591.27 g/mol. Its IUPAC name is 1,1,2-trifluoro-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-carbonyl)oxybutane-1-sulfonate.

Molecular Properties

• Compound Name: 1,1,2-trifluoro-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-carbonyl)oxybutane-1-sulfonate
• PubChem CID: 172504926
• Molecular Formula: C18H15F3IO9S-
• Molecular Weight: 591.27 g/mol
• Exact Mass: 590.94
• IUPAC Name: 1,1,2-trifluoro-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-carbonyl)oxybutane-1-sulfonate
• SMILES: O=C1OC2(CC3OC2CC3C(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-])Oc2ccc(I)cc21
• InChI: InChI=1S/C18H16F3IO9S/c19-13(18(20,21)32(25,26)27)3-4-28-15(23)10-6-14-17(7-12(10)29-14)30-11-2-1-8(22)5-9(11)16(24)31-17/h1-2,5,10,12-14H,3-4,6-7H2,(H,25,26,27)/p-1
• InChIKey: YZYXODGQLKMHMW-UHFFFAOYSA-M
• XLogP: 2.12
• TPSA: 128.26 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.27
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trifluoro-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-carbonyl)oxybutane-1-sulfonate?

The IUPAC name of 1,1,2-trifluoro-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-carbonyl)oxybutane-1-sulfonate (CID 172504926) is 1,1,2-trifluoro-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-carbonyl)oxybutane-1-sulfonate.

What is the SMILES notation for 1,1,2-trifluoro-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-carbonyl)oxybutane-1-sulfonate?

The canonical SMILES for 1,1,2-trifluoro-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-carbonyl)oxybutane-1-sulfonate is O=C1OC2(CC3OC2CC3C(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-])Oc2ccc(I)cc21.

What is the InChIKey of 1,1,2-trifluoro-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-carbonyl)oxybutane-1-sulfonate?

The InChIKey is YZYXODGQLKMHMW-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16F3IO9S/c19-13(18(20,21)32(25,26)27)3-4-28-15(23)10-6-14-17(7-12(10)29-14)30-11-2-1-8(22)5-9(11)16(24)31-17/h1-2,5,10,12-14H,3-4,6-7H2,(H,25,26,27)/p-1.

What are the key properties of 1,1,2-trifluoro-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-carbonyl)oxybutane-1-sulfonate?

1,1,2-trifluoro-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-carbonyl)oxybutane-1-sulfonate has a molecular weight of 591.27 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2-trifluoro-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-carbonyl)oxybutane-1-sulfonate is sourced from PubChem (CID 172504926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).