1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,11-heptadecafluoroundecane-1-sulfonic acid;pyridine

C16H12F17NO3S — CID 171930591

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,11-heptadecafluoroundecane-1-sulfonic acid;pyridine
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCC(F)(F)F.c1ccncc1
InChIInChI=1S/C11H7F17O3S.C5H5N/c12-4(13,2-1-3-5(14,15)16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)32(29,30)31;1-2-4-6-5-3-1/h1-3H2,(H,29,30,31);1-5H
InChIKeyIGJVYNWYGBTKIC-UHFFFAOYSA-N
MW621.31 g/mol
LogP7.09
Rot. Bonds10

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,11-heptadecafluoroundecane-1-sulfonic acid;pyridine

1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,11-heptadecafluoroundecane-1-sulfonic acid;pyridine (PubChem CID 171930591) has the molecular formula C16H12F17NO3S and a molecular weight of 621.31 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,11-heptadecafluoroundecane-1-sulfonic acid;pyridine.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,11-heptadecafluoroundecane-1-sulfonic acid;pyridine
PubChem CID171930591
Molecular FormulaC16H12F17NO3S
Molecular Weight621.31 g/mol
Exact Mass621.03
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,11-heptadecafluoroundecane-1-sulfonic acid;pyridine
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCC(F)(F)F.c1ccncc1
InChIInChI=1S/C11H7F17O3S.C5H5N/c12-4(13,2-1-3-5(14,15)16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)32(29,30)31;1-2-4-6-5-3-1/h1-3H2,(H,29,30,31);1-5H
InChIKeyIGJVYNWYGBTKIC-UHFFFAOYSA-N
XLogP7.09
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.31
LogP ≤ 57.09
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

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
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
1,1,2,2,3,3,11,11,11-nonafluoroundecane-1-sulfonic acid;pyridine
CID 171922572
azane;1,1,2,2,3,3,4,4,5,5,6,6,7,7,12,12,12-heptadecafluorododecane-1-sulfonic acid
CID 175161760
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
1,1,5,5,5-pentafluoropentane-1-sulfonic acid;pyridine
CID 171924657
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;pyridine
CID 171925066
1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecane-1-sulfonic acid;prop-2-en-1-amine
CID 175165468

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,11-heptadecafluoroundecane-1-sulfonic acid;pyridine?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,11-heptadecafluoroundecane-1-sulfonic acid;pyridine (CID 171930591) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,11-heptadecafluoroundecane-1-sulfonic acid;pyridine.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,11-heptadecafluoroundecane-1-sulfonic acid;pyridine?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,11-heptadecafluoroundecane-1-sulfonic acid;pyridine is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCC(F)(F)F.c1ccncc1.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,11-heptadecafluoroundecane-1-sulfonic acid;pyridine?
The InChIKey is IGJVYNWYGBTKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F17O3S.C5H5N/c12-4(13,2-1-3-5(14,15)16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)32(29,30)31;1-2-4-6-5-3-1/h1-3H2,(H,29,30,31);1-5H.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,11-heptadecafluoroundecane-1-sulfonic acid;pyridine?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,11-heptadecafluoroundecane-1-sulfonic acid;pyridine has a molecular weight of 621.31 g/mol, XLogP of 7.09, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,11-heptadecafluoroundecane-1-sulfonic acid;pyridine is sourced from PubChem (CID 171930591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).