2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-iodohexoxy)-1,1,2,2-tetrafluoroethanesulfonic acid

C8HF16IO4S — CID 13231611

About 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-iodohexoxy)-1,1,2,2-tetrafluoroethanesulfonic acid

2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-iodohexoxy)-1,1,2,2-tetrafluoroethanesulfonic acid (PubChem CID 13231611) has the molecular formula C8HF16IO4S and a molecular weight of 624.03 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-iodohexoxy)-1,1,2,2-tetrafluoroethanesulfonic acid.

Molecular Properties

• Compound Name: 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-iodohexoxy)-1,1,2,2-tetrafluoroethanesulfonic acid
• PubChem CID: 13231611
• Molecular Formula: C8HF16IO4S
• Molecular Weight: 624.03 g/mol
• Exact Mass: 623.84
• IUPAC Name: 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-iodohexoxy)-1,1,2,2-tetrafluoroethanesulfonic acid
• SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I
• InChI: InChI=1S/C8HF16IO4S/c9-1(10,3(13,14)5(17,18)25)2(11,12)4(15,16)6(19,20)29-7(21,22)8(23,24)30(26,27)28/h(H,26,27,28)
• InChIKey: RXUIYODTEMTUHN-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.03
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-iodohexoxy)-1,1,2,2-tetrafluoroethanesulfonic acid?

The IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-iodohexoxy)-1,1,2,2-tetrafluoroethanesulfonic acid (CID 13231611) is 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-iodohexoxy)-1,1,2,2-tetrafluoroethanesulfonic acid.

What is the SMILES notation for 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-iodohexoxy)-1,1,2,2-tetrafluoroethanesulfonic acid?

The canonical SMILES for 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-iodohexoxy)-1,1,2,2-tetrafluoroethanesulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I.

What is the InChIKey of 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-iodohexoxy)-1,1,2,2-tetrafluoroethanesulfonic acid?

The InChIKey is RXUIYODTEMTUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8HF16IO4S/c9-1(10,3(13,14)5(17,18)25)2(11,12)4(15,16)6(19,20)29-7(21,22)8(23,24)30(26,27)28/h(H,26,27,28).

What are the key properties of 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-iodohexoxy)-1,1,2,2-tetrafluoroethanesulfonic acid?

2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-iodohexoxy)-1,1,2,2-tetrafluoroethanesulfonic acid has a molecular weight of 624.03 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-iodohexoxy)-1,1,2,2-tetrafluoroethanesulfonic acid is sourced from PubChem (CID 13231611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).