pyridine;1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecane-1-sulfonic acid

C15H14F13NO3S — CID 171922635

IUPACpyridine;1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCC(F)(F)F.c1ccncc1
InChIInChI=1S/C10H9F13O3S.C5H5N/c11-5(12,3-1-2-4-6(13,14)15)7(16,17)8(18,19)9(20,21)10(22,23)27(24,25)26;1-2-4-6-5-3-1/h1-4H2,(H,24,25,26);1-5H
InChIKeyQELXFHQSUMNDDG-UHFFFAOYSA-N
MW535.32 g/mol
LogP6.21
Rot. Bonds9

About pyridine;1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecane-1-sulfonic acid

pyridine;1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecane-1-sulfonic acid (PubChem CID 171922635) has the molecular formula C15H14F13NO3S and a molecular weight of 535.32 g/mol. Its IUPAC name is pyridine;1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecane-1-sulfonic acid.

Molecular Properties

Compound Namepyridine;1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecane-1-sulfonic acid
PubChem CID171922635
Molecular FormulaC15H14F13NO3S
Molecular Weight535.32 g/mol
Exact Mass535.05
IUPAC Namepyridine;1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCC(F)(F)F.c1ccncc1
InChIInChI=1S/C10H9F13O3S.C5H5N/c11-5(12,3-1-2-4-6(13,14)15)7(16,17)8(18,19)9(20,21)10(22,23)27(24,25)26;1-2-4-6-5-3-1/h1-4H2,(H,24,25,26);1-5H
InChIKeyQELXFHQSUMNDDG-UHFFFAOYSA-N
XLogP6.21
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.32
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze pyridine;1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecane-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 pyridine;1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecane-1-sulfonic acid?
The IUPAC name of pyridine;1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecane-1-sulfonic acid (CID 171922635) is pyridine;1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecane-1-sulfonic acid.
What is the SMILES notation for pyridine;1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecane-1-sulfonic acid?
The canonical SMILES for pyridine;1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCC(F)(F)F.c1ccncc1.
What is the InChIKey of pyridine;1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecane-1-sulfonic acid?
The InChIKey is QELXFHQSUMNDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F13O3S.C5H5N/c11-5(12,3-1-2-4-6(13,14)15)7(16,17)8(18,19)9(20,21)10(22,23)27(24,25)26;1-2-4-6-5-3-1/h1-4H2,(H,24,25,26);1-5H.
What are the key properties of pyridine;1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecane-1-sulfonic acid?
pyridine;1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecane-1-sulfonic acid has a molecular weight of 535.32 g/mol, XLogP of 6.21, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridine;1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecane-1-sulfonic acid is sourced from PubChem (CID 171922635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).