pyridine;1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctane-1-sulfonic acid

C13H10F13NO3S — CID 171922755

IUPACpyridine;1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F.c1ccncc1
InChIInChI=1S/C8H5F13O3S.C5H5N/c9-3(10,1-2-4(11,12)13)5(14,15)6(16,17)7(18,19)8(20,21)25(22,23)24;1-2-4-6-5-3-1/h1-2H2,(H,22,23,24);1-5H
InChIKeyLIJDVBPBEIVNEQ-UHFFFAOYSA-N
MW507.27 g/mol
LogP5.43
Rot. Bonds7

About pyridine;1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctane-1-sulfonic acid

pyridine;1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctane-1-sulfonic acid (PubChem CID 171922755) has the molecular formula C13H10F13NO3S and a molecular weight of 507.27 g/mol. Its IUPAC name is pyridine;1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctane-1-sulfonic acid.

Molecular Properties

Compound Namepyridine;1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctane-1-sulfonic acid
PubChem CID171922755
Molecular FormulaC13H10F13NO3S
Molecular Weight507.27 g/mol
Exact Mass507.02
IUPAC Namepyridine;1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F.c1ccncc1
InChIInChI=1S/C8H5F13O3S.C5H5N/c9-3(10,1-2-4(11,12)13)5(14,15)6(16,17)7(18,19)8(20,21)25(22,23)24;1-2-4-6-5-3-1/h1-2H2,(H,22,23,24);1-5H
InChIKeyLIJDVBPBEIVNEQ-UHFFFAOYSA-N
XLogP5.43
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.27
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecane-1-sulfonic acid;pyridine
CID 171922733
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,12,12,12-henicosafluorododecane-1-sulfonic acid;pyridine
CID 171922781
1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,11-heptadecafluoroundecane-1-sulfonic acid;pyridine
CID 171930591
pyridine;1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecane-1-sulfonic acid
CID 171922635
pyridine;1,1,2,2,3,3,4,4,5,5,12,12,12-tridecafluorododecane-1-sulfonic acid
CID 171922925
1,1,2,2,3,3,11,11,11-nonafluoroundecane-1-sulfonic acid;pyridine
CID 171922572
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;pyridine
CID 171925066
1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecane-1-sulfonic acid;prop-2-en-1-amine
CID 175158676
azane;1,1,2,2,3,3,4,4,5,5,6,6,7,7,12,12,12-heptadecafluorododecane-1-sulfonic acid
CID 175161760
1,1,5,5,5-pentafluoropentane-1-sulfonic acid;pyridine
CID 171924657
azane;1,1,2,2,3,3,4,4,5,5,6,6,12,12,12-pentadecafluorododecane-1-sulfonic acid
CID 175159561
N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecane-1-sulfonic acid
CID 171927807

Frequently Asked Questions

What is the IUPAC name of pyridine;1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctane-1-sulfonic acid?
The IUPAC name of pyridine;1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctane-1-sulfonic acid (CID 171922755) is pyridine;1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctane-1-sulfonic acid.
What is the SMILES notation for pyridine;1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctane-1-sulfonic acid?
The canonical SMILES for pyridine;1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F.c1ccncc1.
What is the InChIKey of pyridine;1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctane-1-sulfonic acid?
The InChIKey is LIJDVBPBEIVNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F13O3S.C5H5N/c9-3(10,1-2-4(11,12)13)5(14,15)6(16,17)7(18,19)8(20,21)25(22,23)24;1-2-4-6-5-3-1/h1-2H2,(H,22,23,24);1-5H.
What are the key properties of pyridine;1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctane-1-sulfonic acid?
pyridine;1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctane-1-sulfonic acid has a molecular weight of 507.27 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridine;1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctane-1-sulfonic acid is sourced from PubChem (CID 171922755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).