1,1,2,2-tetrafluoro-4-(5,6,7,8-tetraiodo-4-oxospiro[1,3-benzodioxine-2,5'-7-thiabicyclo[2.2.1]heptane]-2'-carbonyl)oxybutane-1-sulfonate

C18H11F4I4O8S2- — CID 172504913

About 1,1,2,2-tetrafluoro-4-(5,6,7,8-tetraiodo-4-oxospiro[1,3-benzodioxine-2,5'-7-thiabicyclo[2.2.1]heptane]-2'-carbonyl)oxybutane-1-sulfonate

1,1,2,2-tetrafluoro-4-(5,6,7,8-tetraiodo-4-oxospiro[1,3-benzodioxine-2,5'-7-thiabicyclo[2.2.1]heptane]-2'-carbonyl)oxybutane-1-sulfonate (PubChem CID 172504913) has the molecular formula C18H11F4I4O8S2- and a molecular weight of 1003.02 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-4-(5,6,7,8-tetraiodo-4-oxospiro[1,3-benzodioxine-2,5'-7-thiabicyclo[2.2.1]heptane]-2'-carbonyl)oxybutane-1-sulfonate.

Molecular Properties

• Compound Name: 1,1,2,2-tetrafluoro-4-(5,6,7,8-tetraiodo-4-oxospiro[1,3-benzodioxine-2,5'-7-thiabicyclo[2.2.1]heptane]-2'-carbonyl)oxybutane-1-sulfonate
• PubChem CID: 172504913
• Molecular Formula: C18H11F4I4O8S2-
• Molecular Weight: 1003.02 g/mol
• Exact Mass: 1002.60
• IUPAC Name: 1,1,2,2-tetrafluoro-4-(5,6,7,8-tetraiodo-4-oxospiro[1,3-benzodioxine-2,5'-7-thiabicyclo[2.2.1]heptane]-2'-carbonyl)oxybutane-1-sulfonate
• SMILES: O=C1OC2(CC3SC2CC3C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])Oc2c(I)c(I)c(I)c(I)c21
• InChI: InChI=1S/C18H12F4I4O8S2/c19-17(20,18(21,22)36(29,30)31)1-2-32-14(27)5-3-7-16(4-6(5)35-7)33-13-8(15(28)34-16)9(23)10(24)11(25)12(13)26/h5-7H,1-4H2,(H,29,30,31)/p-1
• InChIKey: JVWVGPDZSIGBRX-UHFFFAOYSA-M
• XLogP: 4.95
• TPSA: 119.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1003.02
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-(5,6,7,8-tetraiodo-4-oxospiro[1,3-benzodioxine-2,5'-7-thiabicyclo[2.2.1]heptane]-2'-carbonyl)oxybutane-1-sulfonate?

The IUPAC name of 1,1,2,2-tetrafluoro-4-(5,6,7,8-tetraiodo-4-oxospiro[1,3-benzodioxine-2,5'-7-thiabicyclo[2.2.1]heptane]-2'-carbonyl)oxybutane-1-sulfonate (CID 172504913) is 1,1,2,2-tetrafluoro-4-(5,6,7,8-tetraiodo-4-oxospiro[1,3-benzodioxine-2,5'-7-thiabicyclo[2.2.1]heptane]-2'-carbonyl)oxybutane-1-sulfonate.

What is the SMILES notation for 1,1,2,2-tetrafluoro-4-(5,6,7,8-tetraiodo-4-oxospiro[1,3-benzodioxine-2,5'-7-thiabicyclo[2.2.1]heptane]-2'-carbonyl)oxybutane-1-sulfonate?

The canonical SMILES for 1,1,2,2-tetrafluoro-4-(5,6,7,8-tetraiodo-4-oxospiro[1,3-benzodioxine-2,5'-7-thiabicyclo[2.2.1]heptane]-2'-carbonyl)oxybutane-1-sulfonate is O=C1OC2(CC3SC2CC3C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])Oc2c(I)c(I)c(I)c(I)c21.

What is the InChIKey of 1,1,2,2-tetrafluoro-4-(5,6,7,8-tetraiodo-4-oxospiro[1,3-benzodioxine-2,5'-7-thiabicyclo[2.2.1]heptane]-2'-carbonyl)oxybutane-1-sulfonate?

The InChIKey is JVWVGPDZSIGBRX-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H12F4I4O8S2/c19-17(20,18(21,22)36(29,30)31)1-2-32-14(27)5-3-7-16(4-6(5)35-7)33-13-8(15(28)34-16)9(23)10(24)11(25)12(13)26/h5-7H,1-4H2,(H,29,30,31)/p-1.

What are the key properties of 1,1,2,2-tetrafluoro-4-(5,6,7,8-tetraiodo-4-oxospiro[1,3-benzodioxine-2,5'-7-thiabicyclo[2.2.1]heptane]-2'-carbonyl)oxybutane-1-sulfonate?

1,1,2,2-tetrafluoro-4-(5,6,7,8-tetraiodo-4-oxospiro[1,3-benzodioxine-2,5'-7-thiabicyclo[2.2.1]heptane]-2'-carbonyl)oxybutane-1-sulfonate has a molecular weight of 1003.02 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2-tetrafluoro-4-(5,6,7,8-tetraiodo-4-oxospiro[1,3-benzodioxine-2,5'-7-thiabicyclo[2.2.1]heptane]-2'-carbonyl)oxybutane-1-sulfonate is sourced from PubChem (CID 172504913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).