3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)propane-1-sulfonic acid

C15H8F25NO5S2 — CID 163323937

About 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)propane-1-sulfonic acid

3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)propane-1-sulfonic acid (PubChem CID 163323937) has the molecular formula C15H8F25NO5S2 and a molecular weight of 821.31 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)propane-1-sulfonic acid
• PubChem CID: 163323937
• Molecular Formula: C15H8F25NO5S2
• Molecular Weight: 821.31 g/mol
• Exact Mass: 820.94
• IUPAC Name: 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)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)C(F)(F)F
• InChI: InChI=1S/C15H8F25NO5S2/c16-4(17,6(20,21)8(24,25)10(28,29)12(32,33)14(36,37)38)5(18,19)7(22,23)9(26,27)11(30,31)13(34,35)15(39,40)48(45,46)41-2-1-3-47(42,43)44/h41H,1-3H2,(H,42,43,44)
• InChIKey: XVPCEWZTWAMYPB-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 100.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.31
LogP ≤ 5	6.69
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-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)propane-1-sulfonic acid?

The IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)propane-1-sulfonic acid (CID 163323937) is 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)propane-1-sulfonic acid.

What is the SMILES notation for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)propane-1-sulfonic acid?

The canonical SMILES for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)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)C(F)(F)F.

What is the InChIKey of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)propane-1-sulfonic acid?

The InChIKey is XVPCEWZTWAMYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F25NO5S2/c16-4(17,6(20,21)8(24,25)10(28,29)12(32,33)14(36,37)38)5(18,19)7(22,23)9(26,27)11(30,31)13(34,35)15(39,40)48(45,46)41-2-1-3-47(42,43)44/h41H,1-3H2,(H,42,43,44).

What are the key properties of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)propane-1-sulfonic acid?

3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)propane-1-sulfonic acid has a molecular weight of 821.31 g/mol, XLogP of 6.69, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)propane-1-sulfonic acid is sourced from PubChem (CID 163323937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).