1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-docosafluoroundecane-1-sulfonic acid

C11H2F22O3S — CID 134206322

About 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-docosafluoroundecane-1-sulfonic acid

1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-docosafluoroundecane-1-sulfonic acid (PubChem CID 134206322) has the molecular formula C11H2F22O3S and a molecular weight of 632.16 g/mol. Its IUPAC name is 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-docosafluoroundecane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-docosafluoroundecane-1-sulfonic acid
• PubChem CID: 134206322
• Molecular Formula: C11H2F22O3S
• Molecular Weight: 632.16 g/mol
• Exact Mass: 631.94
• IUPAC Name: 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-docosafluoroundecane-1-sulfonic acid
• SMILES: O=S(=O)(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C11H2F22O3S/c12-1(37(34,35)36)2(13,14)3(15,16)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)33/h1H,(H,34,35,36)
• InChIKey: LBNSFNVVWONCDE-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.16
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-docosafluoroundecane-1-sulfonic acid?

The IUPAC name of 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-docosafluoroundecane-1-sulfonic acid (CID 134206322) is 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-docosafluoroundecane-1-sulfonic acid.

What is the SMILES notation for 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-docosafluoroundecane-1-sulfonic acid?

The canonical SMILES for 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-docosafluoroundecane-1-sulfonic acid is O=S(=O)(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-docosafluoroundecane-1-sulfonic acid?

The InChIKey is LBNSFNVVWONCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H2F22O3S/c12-1(37(34,35)36)2(13,14)3(15,16)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)33/h1H,(H,34,35,36).

What are the key properties of 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-docosafluoroundecane-1-sulfonic acid?

1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-docosafluoroundecane-1-sulfonic acid has a molecular weight of 632.16 g/mol, XLogP of 6.45, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-docosafluoroundecane-1-sulfonic acid is sourced from PubChem (CID 134206322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).