3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-hydroxynonane-1-sulfonic acid

C9H5F15O4S — CID 139598315

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-hydroxynonane-1-sulfonic acid
SMILESO=S(=O)(O)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H5F15O4S/c10-3(11,1-2(25)29(26,27)28)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)24/h2,25H,1H2,(H,26,27,28)
InChIKeyZZQKNCHBPCJOSC-UHFFFAOYSA-N
MW494.17 g/mol
LogP3.96
Rot. Bonds8

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-hydroxynonane-1-sulfonic acid

3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-hydroxynonane-1-sulfonic acid (PubChem CID 139598315) has the molecular formula C9H5F15O4S and a molecular weight of 494.17 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-hydroxynonane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-hydroxynonane-1-sulfonic acid
PubChem CID139598315
Molecular FormulaC9H5F15O4S
Molecular Weight494.17 g/mol
Exact Mass493.97
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-hydroxynonane-1-sulfonic acid
SMILESO=S(=O)(O)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H5F15O4S/c10-3(11,1-2(25)29(26,27)28)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)24/h2,25H,1H2,(H,26,27,28)
InChIKeyZZQKNCHBPCJOSC-UHFFFAOYSA-N
XLogP3.96
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.17
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-hydroxynonane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-hydroxynonane-1-sulfonic acid?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-hydroxynonane-1-sulfonic acid (CID 139598315) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-hydroxynonane-1-sulfonic acid.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-hydroxynonane-1-sulfonic acid?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-hydroxynonane-1-sulfonic acid is O=S(=O)(O)C(O)CC(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 3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-hydroxynonane-1-sulfonic acid?
The InChIKey is ZZQKNCHBPCJOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F15O4S/c10-3(11,1-2(25)29(26,27)28)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)24/h2,25H,1H2,(H,26,27,28).
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-hydroxynonane-1-sulfonic acid?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-hydroxynonane-1-sulfonic acid has a molecular weight of 494.17 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-hydroxynonane-1-sulfonic acid is sourced from PubChem (CID 139598315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).