2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecane-1-sulfonic acid;pyridine

C16H8F21NO3S — CID 171930025

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecane-1-sulfonic acid;pyridine
SMILESO=S(=O)(O)CC(F)(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)C(F)(F)F.c1ccncc1
InChIInChI=1S/C11H3F21O3S.C5H5N/c12-2(13,1-36(33,34)35)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)32;1-2-4-6-5-3-1/h1H2,(H,33,34,35);1-5H
InChIKeyHFTGXMADRJHMRK-UHFFFAOYSA-N
MW693.27 g/mol
LogP7.24
Rot. Bonds10

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecane-1-sulfonic acid;pyridine

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecane-1-sulfonic acid;pyridine (PubChem CID 171930025) has the molecular formula C16H8F21NO3S and a molecular weight of 693.27 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecane-1-sulfonic acid;pyridine.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecane-1-sulfonic acid;pyridine
PubChem CID171930025
Molecular FormulaC16H8F21NO3S
Molecular Weight693.27 g/mol
Exact Mass692.99
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecane-1-sulfonic acid;pyridine
SMILESO=S(=O)(O)CC(F)(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)C(F)(F)F.c1ccncc1
InChIInChI=1S/C11H3F21O3S.C5H5N/c12-2(13,1-36(33,34)35)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)32;1-2-4-6-5-3-1/h1H2,(H,33,34,35);1-5H
InChIKeyHFTGXMADRJHMRK-UHFFFAOYSA-N
XLogP7.24
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.27
LogP ≤ 57.24
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

2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane-1-sulfonic acid
CID 18945752
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CID 171925066
1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecane-1-sulfonic acid;pyridine
CID 171922733
pyridine;1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctane-1-sulfonic acid
CID 171922755
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,12,12,12-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
2,2,3,3,4,4,4-heptafluorobutane-1-sulfonic acid;N-methylmethanamine
CID 171922793
benzene-1,4-diol;bis(2,2,3,3,4,4,4-heptafluorobutane-1-sulfonic acid)
CID 87329471
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
bis(pyridine);sulfuric acid
CID 57357654
bis(pyridine);2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid
CID 171925074

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecane-1-sulfonic acid;pyridine?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecane-1-sulfonic acid;pyridine (CID 171930025) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecane-1-sulfonic acid;pyridine.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecane-1-sulfonic acid;pyridine?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecane-1-sulfonic acid;pyridine is O=S(=O)(O)CC(F)(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)C(F)(F)F.c1ccncc1.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecane-1-sulfonic acid;pyridine?
The InChIKey is HFTGXMADRJHMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H3F21O3S.C5H5N/c12-2(13,1-36(33,34)35)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)32;1-2-4-6-5-3-1/h1H2,(H,33,34,35);1-5H.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecane-1-sulfonic acid;pyridine?
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecane-1-sulfonic acid;pyridine has a molecular weight of 693.27 g/mol, XLogP of 7.24, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecane-1-sulfonic acid;pyridine is sourced from PubChem (CID 171930025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).