azane;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,11,11,11-octadecafluoroundecane-1-sulfonic acid

C11H9F18NO3S — CID 175157637

IUPACazane;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,11,11,11-octadecafluoroundecane-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)C(F)(F)C(F)CCC(F)(F)F
InChIInChI=1S/C11H6F18O3S.H3N/c12-3(1-2-4(13,14)15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)33(30,31)32;/h3H,1-2H2,(H,30,31,32);1H3
InChIKeyANJPUCOLCNMEOE-UHFFFAOYSA-N
MW577.23 g/mol
LogP6.12
Rot. Bonds10

About azane;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,11,11,11-octadecafluoroundecane-1-sulfonic acid

azane;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,11,11,11-octadecafluoroundecane-1-sulfonic acid (PubChem CID 175157637) has the molecular formula C11H9F18NO3S and a molecular weight of 577.23 g/mol. Its IUPAC name is azane;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,11,11,11-octadecafluoroundecane-1-sulfonic acid.

Molecular Properties

Compound Nameazane;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,11,11,11-octadecafluoroundecane-1-sulfonic acid
PubChem CID175157637
Molecular FormulaC11H9F18NO3S
Molecular Weight577.23 g/mol
Exact Mass577.00
IUPAC Nameazane;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,11,11,11-octadecafluoroundecane-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)C(F)(F)C(F)CCC(F)(F)F
InChIInChI=1S/C11H6F18O3S.H3N/c12-3(1-2-4(13,14)15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)33(30,31)32;/h3H,1-2H2,(H,30,31,32);1H3
InChIKeyANJPUCOLCNMEOE-UHFFFAOYSA-N
XLogP6.12
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.23
LogP ≤ 56.12
H-Bond Donors ≤ 52
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

N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,10,10,10-tetradecafluorodecane-1-sulfonic acid
CID 171922704
azane;1,1,2,2,3,3,4,4,5,12,12,12-dodecafluorododecane-1-sulfonic acid
CID 175157494
N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,12,12,12-tetradecafluorododecane-1-sulfonic acid
CID 171932052
1,1,2,2,3,3,4,4,5,9,9,9-dodecafluorononane-1-sulfonic acid;prop-2-en-1-amine
CID 175529053
potassium 1,1,2,2,3,3,4,4,5,5,6,6,7,10,10,10-hexadecafluorodecane-1-sulfonate
CID 141492503
1,1,2,2,3,3,4,4,5,5,6-undecafluorooctane-1-sulfonic acid
CID 122480896
1,1,2,2,3,3,4,4,5,5,6-undecafluorododecane-1-sulfonic acid
CID 122480856
1,1,2,2,3,3,4,4,5,11,11,11-dodecafluoroundecane-1-sulfonic acid;prop-2-en-1-amine
CID 175160264
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,11,11,11-octadecafluoroundecane-1-sulfonate;tetraethylazanium
CID 141492292
azane;1,1,2,2,3,3,4,4,5,5,6,6,7,7,12,12,12-heptadecafluorododecane-1-sulfonic acid
CID 175161760
1,1,2,2,3,3,4-heptafluorononane-1-sulfonic acid
CID 122480823
azane;1,1,2,2,3,3,4,4,5,5,6,6,12,12,12-pentadecafluorododecane-1-sulfonic acid
CID 175159561

Frequently Asked Questions

What is the IUPAC name of azane;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,11,11,11-octadecafluoroundecane-1-sulfonic acid?
The IUPAC name of azane;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,11,11,11-octadecafluoroundecane-1-sulfonic acid (CID 175157637) is azane;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,11,11,11-octadecafluoroundecane-1-sulfonic acid.
What is the SMILES notation for azane;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,11,11,11-octadecafluoroundecane-1-sulfonic acid?
The canonical SMILES for azane;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,11,11,11-octadecafluoroundecane-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)C(F)(F)C(F)CCC(F)(F)F.
What is the InChIKey of azane;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,11,11,11-octadecafluoroundecane-1-sulfonic acid?
The InChIKey is ANJPUCOLCNMEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F18O3S.H3N/c12-3(1-2-4(13,14)15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)33(30,31)32;/h3H,1-2H2,(H,30,31,32);1H3.
What are the key properties of azane;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,11,11,11-octadecafluoroundecane-1-sulfonic acid?
azane;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,11,11,11-octadecafluoroundecane-1-sulfonic acid has a molecular weight of 577.23 g/mol, XLogP of 6.12, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,11,11,11-octadecafluoroundecane-1-sulfonic acid is sourced from PubChem (CID 175157637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).