3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonylamino)propane-1-sulfonic acid

C14H8F23NO5S2 — CID 163323936

About 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonylamino)propane-1-sulfonic acid

3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonylamino)propane-1-sulfonic acid (PubChem CID 163323936) has the molecular formula C14H8F23NO5S2 and a molecular weight of 771.31 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonylamino)propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonylamino)propane-1-sulfonic acid
• PubChem CID: 163323936
• Molecular Formula: C14H8F23NO5S2
• Molecular Weight: 771.31 g/mol
• Exact Mass: 770.95
• IUPAC Name: 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonylamino)propane-1-sulfonic acid
• SMILES: O=S(=O)(O)CCCNS(=O)(=O)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)C(F)(F)F
• InChI: InChI=1S/C14H8F23NO5S2/c15-4(16,5(17,18)7(21,22)9(25,26)11(29,30)13(33,34)35)6(19,20)8(23,24)10(27,28)12(31,32)14(36,37)45(42,43)38-2-1-3-44(39,40)41/h38H,1-3H2,(H,39,40,41)
• InChIKey: XLAXXVYFLAMVPM-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 100.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.31
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonylamino)propane-1-sulfonic acid?

The IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonylamino)propane-1-sulfonic acid (CID 163323936) is 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonylamino)propane-1-sulfonic acid.

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

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

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

The InChIKey is XLAXXVYFLAMVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F23NO5S2/c15-4(16,5(17,18)7(21,22)9(25,26)11(29,30)13(33,34)35)6(19,20)8(23,24)10(27,28)12(31,32)14(36,37)45(42,43)38-2-1-3-44(39,40)41/h38H,1-3H2,(H,39,40,41).

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

3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonylamino)propane-1-sulfonic acid has a molecular weight of 771.31 g/mol, XLogP of 6.06, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonylamino)propane-1-sulfonic acid is sourced from PubChem (CID 163323936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).