azane;1,1,2,2,3,3,4,4,5,5,6,6,12,12,12-pentadecafluorododecane-1-sulfonic acid

C12H14F15NO3S — CID 175159561

IUPACazane;1,1,2,2,3,3,4,4,5,5,6,6,12,12,12-pentadecafluorododecane-1-sulfonic acid
SMILESN.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCC(F)(F)F
InChIInChI=1S/C12H11F15O3S.H3N/c13-6(14,4-2-1-3-5-7(15,16)17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)31(28,29)30;/h1-5H2,(H,28,29,30);1H3
InChIKeyNMVXUQYXZSHUSG-UHFFFAOYSA-N
MW537.29 g/mol
LogP6.32
Rot. Bonds11

About azane;1,1,2,2,3,3,4,4,5,5,6,6,12,12,12-pentadecafluorododecane-1-sulfonic acid

azane;1,1,2,2,3,3,4,4,5,5,6,6,12,12,12-pentadecafluorododecane-1-sulfonic acid (PubChem CID 175159561) has the molecular formula C12H14F15NO3S and a molecular weight of 537.29 g/mol. Its IUPAC name is azane;1,1,2,2,3,3,4,4,5,5,6,6,12,12,12-pentadecafluorododecane-1-sulfonic acid.

Molecular Properties

Compound Nameazane;1,1,2,2,3,3,4,4,5,5,6,6,12,12,12-pentadecafluorododecane-1-sulfonic acid
PubChem CID175159561
Molecular FormulaC12H14F15NO3S
Molecular Weight537.29 g/mol
Exact Mass537.05
IUPAC Nameazane;1,1,2,2,3,3,4,4,5,5,6,6,12,12,12-pentadecafluorododecane-1-sulfonic acid
SMILESN.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCC(F)(F)F
InChIInChI=1S/C12H11F15O3S.H3N/c13-6(14,4-2-1-3-5-7(15,16)17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)31(28,29)30;/h1-5H2,(H,28,29,30);1H3
InChIKeyNMVXUQYXZSHUSG-UHFFFAOYSA-N
XLogP6.32
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.29
LogP ≤ 56.32
H-Bond Donors ≤ 52
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

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;1,1,2,2,3,3,4,4,5,5,12,12,12-tridecafluorododecane-1-sulfonic acid
CID 171922925
1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecane-1-sulfonic acid;prop-2-en-1-amine
CID 175165468
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
sodium 1,1,2,2,3,3,4,4,5,5,11,11,11-tridecafluoroundecane-1-sulfonate
CID 141492470
1,1,2,2,3,3,8,8,8-nonafluorooctane-1-sulfonic acid;tetraethylazanium
CID 175360661
1,1,2,2,10,10,10-heptafluorodecane-1-sulfonic acid;N-methylmethanamine
CID 171922810
1,1,2,2,3,3,11,11,11-nonafluoroundecane-1-sulfonic acid;pyridine
CID 171922572
azane;1,1,2,2,3,3,4,4,5,12,12,12-dodecafluorododecane-1-sulfonic acid
CID 175157494
azane;1,1,2,2,3,3,4,4,6,6,6-undecafluorohexane-1-sulfonic acid
CID 175529601

Frequently Asked Questions

What is the IUPAC name of azane;1,1,2,2,3,3,4,4,5,5,6,6,12,12,12-pentadecafluorododecane-1-sulfonic acid?
The IUPAC name of azane;1,1,2,2,3,3,4,4,5,5,6,6,12,12,12-pentadecafluorododecane-1-sulfonic acid (CID 175159561) is azane;1,1,2,2,3,3,4,4,5,5,6,6,12,12,12-pentadecafluorododecane-1-sulfonic acid.
What is the SMILES notation for azane;1,1,2,2,3,3,4,4,5,5,6,6,12,12,12-pentadecafluorododecane-1-sulfonic acid?
The canonical SMILES for azane;1,1,2,2,3,3,4,4,5,5,6,6,12,12,12-pentadecafluorododecane-1-sulfonic acid is N.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCC(F)(F)F.
What is the InChIKey of azane;1,1,2,2,3,3,4,4,5,5,6,6,12,12,12-pentadecafluorododecane-1-sulfonic acid?
The InChIKey is NMVXUQYXZSHUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F15O3S.H3N/c13-6(14,4-2-1-3-5-7(15,16)17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)31(28,29)30;/h1-5H2,(H,28,29,30);1H3.
What are the key properties of azane;1,1,2,2,3,3,4,4,5,5,6,6,12,12,12-pentadecafluorododecane-1-sulfonic acid?
azane;1,1,2,2,3,3,4,4,5,5,6,6,12,12,12-pentadecafluorododecane-1-sulfonic acid has a molecular weight of 537.29 g/mol, XLogP of 6.32, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1,1,2,2,3,3,4,4,5,5,6,6,12,12,12-pentadecafluorododecane-1-sulfonic acid is sourced from PubChem (CID 175159561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).