pyridine;1,1,2,2,3,3,4,4,5,5,12,12,12-tridecafluorododecane-1-sulfonic acid

C17H18F13NO3S — CID 171922925

IUPACpyridine;1,1,2,2,3,3,4,4,5,5,12,12,12-tridecafluorododecane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCC(F)(F)F.c1ccncc1
InChIInChI=1S/C12H13F13O3S.C5H5N/c13-7(14,5-3-1-2-4-6-8(15,16)17)9(18,19)10(20,21)11(22,23)12(24,25)29(26,27)28;1-2-4-6-5-3-1/h1-6H2,(H,26,27,28);1-5H
InChIKeyQHADQGYLRRXGDQ-UHFFFAOYSA-N
MW563.38 g/mol
LogP6.99
Rot. Bonds11

About pyridine;1,1,2,2,3,3,4,4,5,5,12,12,12-tridecafluorododecane-1-sulfonic acid

pyridine;1,1,2,2,3,3,4,4,5,5,12,12,12-tridecafluorododecane-1-sulfonic acid (PubChem CID 171922925) has the molecular formula C17H18F13NO3S and a molecular weight of 563.38 g/mol. Its IUPAC name is pyridine;1,1,2,2,3,3,4,4,5,5,12,12,12-tridecafluorododecane-1-sulfonic acid.

Molecular Properties

Compound Namepyridine;1,1,2,2,3,3,4,4,5,5,12,12,12-tridecafluorododecane-1-sulfonic acid
PubChem CID171922925
Molecular FormulaC17H18F13NO3S
Molecular Weight563.38 g/mol
Exact Mass563.08
IUPAC Namepyridine;1,1,2,2,3,3,4,4,5,5,12,12,12-tridecafluorododecane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCC(F)(F)F.c1ccncc1
InChIInChI=1S/C12H13F13O3S.C5H5N/c13-7(14,5-3-1-2-4-6-8(15,16)17)9(18,19)10(20,21)11(22,23)12(24,25)29(26,27)28;1-2-4-6-5-3-1/h1-6H2,(H,26,27,28);1-5H
InChIKeyQHADQGYLRRXGDQ-UHFFFAOYSA-N
XLogP6.99
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.38
LogP ≤ 56.99
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;1,1,2,2,3,3,4,4,5,5,10,10,10-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
1,1,2,2,3,3,11,11,11-nonafluoroundecane-1-sulfonic acid;pyridine
CID 171922572
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
azane;1,1,2,2,3,3,4,4,5,5,6,6,12,12,12-pentadecafluorododecane-1-sulfonic acid
CID 175159561
azane;1,1,2,2,3,3,4,4,5,5,6,6,7,7,12,12,12-heptadecafluorododecane-1-sulfonic acid
CID 175161760
N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecane-1-sulfonic acid
CID 171927807
pyridine;9,9,9-trifluorononane-1-sulfonic acid
CID 171929138
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

Frequently Asked Questions

What is the IUPAC name of pyridine;1,1,2,2,3,3,4,4,5,5,12,12,12-tridecafluorododecane-1-sulfonic acid?
The IUPAC name of pyridine;1,1,2,2,3,3,4,4,5,5,12,12,12-tridecafluorododecane-1-sulfonic acid (CID 171922925) is pyridine;1,1,2,2,3,3,4,4,5,5,12,12,12-tridecafluorododecane-1-sulfonic acid.
What is the SMILES notation for pyridine;1,1,2,2,3,3,4,4,5,5,12,12,12-tridecafluorododecane-1-sulfonic acid?
The canonical SMILES for pyridine;1,1,2,2,3,3,4,4,5,5,12,12,12-tridecafluorododecane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCC(F)(F)F.c1ccncc1.
What is the InChIKey of pyridine;1,1,2,2,3,3,4,4,5,5,12,12,12-tridecafluorododecane-1-sulfonic acid?
The InChIKey is QHADQGYLRRXGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F13O3S.C5H5N/c13-7(14,5-3-1-2-4-6-8(15,16)17)9(18,19)10(20,21)11(22,23)12(24,25)29(26,27)28;1-2-4-6-5-3-1/h1-6H2,(H,26,27,28);1-5H.
What are the key properties of pyridine;1,1,2,2,3,3,4,4,5,5,12,12,12-tridecafluorododecane-1-sulfonic acid?
pyridine;1,1,2,2,3,3,4,4,5,5,12,12,12-tridecafluorododecane-1-sulfonic acid has a molecular weight of 563.38 g/mol, XLogP of 6.99, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridine;1,1,2,2,3,3,4,4,5,5,12,12,12-tridecafluorododecane-1-sulfonic acid is sourced from PubChem (CID 171922925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).