azanium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecane-1-sulfonate

C12H6F23NO3S — CID 141492304

About azanium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecane-1-sulfonate

azanium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecane-1-sulfonate (PubChem CID 141492304) has the molecular formula C12H6F23NO3S and a molecular weight of 681.20 g/mol. Its IUPAC name is azanium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecane-1-sulfonate.

Molecular Properties

• Compound Name: azanium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecane-1-sulfonate
• PubChem CID: 141492304
• Molecular Formula: C12H6F23NO3S
• Molecular Weight: 681.20 g/mol
• Exact Mass: 680.97
• IUPAC Name: azanium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecane-1-sulfonate
• SMILES: O=S(=O)([O-])CC(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.[NH4+]
• InChI: InChI=1S/C12H3F23O3S.H3N/c13-2(14,1-39(36,37)38)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)12(33,34)35;/h1H2,(H,36,37,38);1H3
• InChIKey: JMVMASRPINVMRC-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 93.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.20
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 azanium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecane-1-sulfonate?

The IUPAC name of azanium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecane-1-sulfonate (CID 141492304) is azanium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecane-1-sulfonate.

What is the SMILES notation for azanium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecane-1-sulfonate?

The canonical SMILES for azanium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecane-1-sulfonate is O=S(=O)([O-])CC(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.[NH4+].

What is the InChIKey of azanium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecane-1-sulfonate?

The InChIKey is JMVMASRPINVMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3F23O3S.H3N/c13-2(14,1-39(36,37)38)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)12(33,34)35;/h1H2,(H,36,37,38);1H3.

What are the key properties of azanium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecane-1-sulfonate?

azanium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecane-1-sulfonate has a molecular weight of 681.20 g/mol, XLogP of 6.82, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for azanium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecane-1-sulfonate is sourced from PubChem (CID 141492304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).