1,1,2,2,3,3,11,11,11-nonafluoroundecane-1-sulfonic acid;pyridine

C16H20F9NO3S — CID 171922572

IUPAC1,1,2,2,3,3,11,11,11-nonafluoroundecane-1-sulfonic acid;pyridine
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)CCCCCCCC(F)(F)F.c1ccncc1
InChIInChI=1S/C11H15F9O3S.C5H5N/c12-8(13,10(17,18)11(19,20)24(21,22)23)6-4-2-1-3-5-7-9(14,15)16;1-2-4-6-5-3-1/h1-7H2,(H,21,22,23);1-5H
InChIKeyYOCULDVKZICOLR-UHFFFAOYSA-N
MW477.39 g/mol
LogP6.11
Rot. Bonds10

About 1,1,2,2,3,3,11,11,11-nonafluoroundecane-1-sulfonic acid;pyridine

1,1,2,2,3,3,11,11,11-nonafluoroundecane-1-sulfonic acid;pyridine (PubChem CID 171922572) has the molecular formula C16H20F9NO3S and a molecular weight of 477.39 g/mol. Its IUPAC name is 1,1,2,2,3,3,11,11,11-nonafluoroundecane-1-sulfonic acid;pyridine.

Molecular Properties

Compound Name1,1,2,2,3,3,11,11,11-nonafluoroundecane-1-sulfonic acid;pyridine
PubChem CID171922572
Molecular FormulaC16H20F9NO3S
Molecular Weight477.39 g/mol
Exact Mass477.10
IUPAC Name1,1,2,2,3,3,11,11,11-nonafluoroundecane-1-sulfonic acid;pyridine
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)CCCCCCCC(F)(F)F.c1ccncc1
InChIInChI=1S/C11H15F9O3S.C5H5N/c12-8(13,10(17,18)11(19,20)24(21,22)23)6-4-2-1-3-5-7-9(14,15)16;1-2-4-6-5-3-1/h1-7H2,(H,21,22,23);1-5H
InChIKeyYOCULDVKZICOLR-UHFFFAOYSA-N
XLogP6.11
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.39
LogP ≤ 56.11
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'}

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Related Compounds

pyridine;1,1,2,2,3,3,4,4,5,5,12,12,12-tridecafluorododecane-1-sulfonic acid
CID 171922925
pyridine;1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecane-1-sulfonic acid
CID 171922635
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;1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctane-1-sulfonic acid
CID 171922755
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
pyridine;9,9,9-trifluorononane-1-sulfonic acid
CID 171929138
azane;1,1,2,2,3,3,4,4,5,5,6,6,12,12,12-pentadecafluorododecane-1-sulfonic acid
CID 175159561
1,1,5,5,5-pentafluoropentane-1-sulfonic acid;pyridine
CID 171924657
azane;1,1,2,2,3,3,4,4,5,5,6,6,7,7,12,12,12-heptadecafluorododecane-1-sulfonic acid
CID 175161760
pyridine;1,11,11,11-tetrafluoroundecane-1-sulfonic acid
CID 171923015
1,1,2,11,11,11-hexafluoroundecane-1-sulfonic acid;pyridine
CID 171929709

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,11,11,11-nonafluoroundecane-1-sulfonic acid;pyridine?
The IUPAC name of 1,1,2,2,3,3,11,11,11-nonafluoroundecane-1-sulfonic acid;pyridine (CID 171922572) is 1,1,2,2,3,3,11,11,11-nonafluoroundecane-1-sulfonic acid;pyridine.
What is the SMILES notation for 1,1,2,2,3,3,11,11,11-nonafluoroundecane-1-sulfonic acid;pyridine?
The canonical SMILES for 1,1,2,2,3,3,11,11,11-nonafluoroundecane-1-sulfonic acid;pyridine is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)CCCCCCCC(F)(F)F.c1ccncc1.
What is the InChIKey of 1,1,2,2,3,3,11,11,11-nonafluoroundecane-1-sulfonic acid;pyridine?
The InChIKey is YOCULDVKZICOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F9O3S.C5H5N/c12-8(13,10(17,18)11(19,20)24(21,22)23)6-4-2-1-3-5-7-9(14,15)16;1-2-4-6-5-3-1/h1-7H2,(H,21,22,23);1-5H.
What are the key properties of 1,1,2,2,3,3,11,11,11-nonafluoroundecane-1-sulfonic acid;pyridine?
1,1,2,2,3,3,11,11,11-nonafluoroundecane-1-sulfonic acid;pyridine has a molecular weight of 477.39 g/mol, XLogP of 6.11, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,11,11,11-nonafluoroundecane-1-sulfonic acid;pyridine is sourced from PubChem (CID 171922572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).