azane;1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-octadecafluorononane-1,1-disulfonic acid

C9H5F18NO6S2 — CID 175529520

About azane;1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-octadecafluorononane-1,1-disulfonic acid

azane;1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-octadecafluorononane-1,1-disulfonic acid (PubChem CID 175529520) has the molecular formula C9H5F18NO6S2 and a molecular weight of 629.24 g/mol. Its IUPAC name is azane;1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-octadecafluorononane-1,1-disulfonic acid.

Molecular Properties

• Compound Name: azane;1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-octadecafluorononane-1,1-disulfonic acid
• PubChem CID: 175529520
• Molecular Formula: C9H5F18NO6S2
• Molecular Weight: 629.24 g/mol
• Exact Mass: 628.93
• IUPAC Name: azane;1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-octadecafluorononane-1,1-disulfonic acid
• SMILES: N.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)F)S(=O)(=O)O
• InChI: InChI=1S/C9H2F18O6S2.H3N/c10-1(11,2(12,13)4(16,17)6(20,21)8(24,25)26)3(14,15)5(18,19)7(22,23)9(27,34(28,29)30)35(31,32)33;/h(H,28,29,30)(H,31,32,33);1H3
• InChIKey: UFMSCSVXGCQIBV-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 143.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.24
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 azane;1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-octadecafluorononane-1,1-disulfonic acid?

The IUPAC name of azane;1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-octadecafluorononane-1,1-disulfonic acid (CID 175529520) is azane;1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-octadecafluorononane-1,1-disulfonic acid.

What is the SMILES notation for azane;1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-octadecafluorononane-1,1-disulfonic acid?

The canonical SMILES for azane;1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-octadecafluorononane-1,1-disulfonic acid is N.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)F)S(=O)(=O)O.

What is the InChIKey of azane;1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-octadecafluorononane-1,1-disulfonic acid?

The InChIKey is UFMSCSVXGCQIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2F18O6S2.H3N/c10-1(11,2(12,13)4(16,17)6(20,21)8(24,25)26)3(14,15)5(18,19)7(22,23)9(27,34(28,29)30)35(31,32)33;/h(H,28,29,30)(H,31,32,33);1H3.

What are the key properties of azane;1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-octadecafluorononane-1,1-disulfonic acid?

azane;1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-octadecafluorononane-1,1-disulfonic acid has a molecular weight of 629.24 g/mol, XLogP of 4.56, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for azane;1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-octadecafluorononane-1,1-disulfonic acid is sourced from PubChem (CID 175529520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).