1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecane-1-sulfonic acid;prop-2-en-1-amine

C14H16F15NO3S — CID 175165468

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecane-1-sulfonic acid;prop-2-en-1-amine
SMILESC=CCN.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCC(F)(F)F
InChIInChI=1S/C11H9F15O3S.C3H7N/c12-5(13,3-1-2-4-6(14,15)16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)30(27,28)29;1-2-3-4/h1-4H2,(H,27,28,29);2H,1,3-4H2
InChIKeyZWDIJPLQHZKSKR-UHFFFAOYSA-N
MW563.32 g/mol
LogP5.90
Rot. Bonds11

About 1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecane-1-sulfonic acid;prop-2-en-1-amine

1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecane-1-sulfonic acid;prop-2-en-1-amine (PubChem CID 175165468) has the molecular formula C14H16F15NO3S and a molecular weight of 563.32 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecane-1-sulfonic acid;prop-2-en-1-amine.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecane-1-sulfonic acid;prop-2-en-1-amine
PubChem CID175165468
Molecular FormulaC14H16F15NO3S
Molecular Weight563.32 g/mol
Exact Mass563.06
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecane-1-sulfonic acid;prop-2-en-1-amine
SMILESC=CCN.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCC(F)(F)F
InChIInChI=1S/C11H9F15O3S.C3H7N/c12-5(13,3-1-2-4-6(14,15)16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)30(27,28)29;1-2-3-4/h1-4H2,(H,27,28,29);2H,1,3-4H2
InChIKeyZWDIJPLQHZKSKR-UHFFFAOYSA-N
XLogP5.90
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.32
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecane-1-sulfonic acid;prop-2-en-1-amine
CID 175158676
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
1,1,2,2,3,3,4,4,5,9,9,9-dodecafluorononane-1-sulfonic acid;prop-2-en-1-amine
CID 175529053
1,1,2,2,3,3,4,4,5,11,11,11-dodecafluoroundecane-1-sulfonic acid;prop-2-en-1-amine
CID 175160264
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
1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,11-heptadecafluoroundecane-1-sulfonic acid;pyridine
CID 171930591
1,1,2,2,3,3,8,8,8-nonafluorooctane-1-sulfonic acid;tetraethylazanium
CID 175360661
sodium 1,1,2,2,3,3,4,4,5,5,11,11,11-tridecafluoroundecane-1-sulfonate
CID 141492470
1,1,2,2,3,3,11,11,11-nonafluoroundecane-1-sulfonic acid;pyridine
CID 171922572

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecane-1-sulfonic acid;prop-2-en-1-amine?
The IUPAC name of 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) is 1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecane-1-sulfonic acid;prop-2-en-1-amine.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecane-1-sulfonic acid;prop-2-en-1-amine?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecane-1-sulfonic acid;prop-2-en-1-amine is C=CCN.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCC(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecane-1-sulfonic acid;prop-2-en-1-amine?
The InChIKey is ZWDIJPLQHZKSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F15O3S.C3H7N/c12-5(13,3-1-2-4-6(14,15)16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)30(27,28)29;1-2-3-4/h1-4H2,(H,27,28,29);2H,1,3-4H2.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecane-1-sulfonic acid;prop-2-en-1-amine?
1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecane-1-sulfonic acid;prop-2-en-1-amine has a molecular weight of 563.32 g/mol, XLogP of 5.90, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecane-1-sulfonic acid;prop-2-en-1-amine is sourced from PubChem (CID 175165468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).