1,1,2,2,3,3,4,4,5,5,6-undecafluorododecane-1-sulfonic acid

C12H15F11O3S — CID 122480856

IUPAC1,1,2,2,3,3,4,4,5,5,6-undecafluorododecane-1-sulfonic acid
SMILESCCCCCCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H15F11O3S/c1-2-3-4-5-6-7(13)8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)27(24,25)26/h7H,2-6H2,1H3,(H,24,25,26)
InChIKeyYVYQITUFEDZBCF-UHFFFAOYSA-N
MW448.29 g/mol
LogP5.32
Rot. Bonds11

About 1,1,2,2,3,3,4,4,5,5,6-undecafluorododecane-1-sulfonic acid

1,1,2,2,3,3,4,4,5,5,6-undecafluorododecane-1-sulfonic acid (PubChem CID 122480856) has the molecular formula C12H15F11O3S and a molecular weight of 448.29 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6-undecafluorododecane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6-undecafluorododecane-1-sulfonic acid
PubChem CID122480856
Molecular FormulaC12H15F11O3S
Molecular Weight448.29 g/mol
Exact Mass448.06
IUPAC Name1,1,2,2,3,3,4,4,5,5,6-undecafluorododecane-1-sulfonic acid
SMILESCCCCCCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H15F11O3S/c1-2-3-4-5-6-7(13)8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)27(24,25)26/h7H,2-6H2,1H3,(H,24,25,26)
InChIKeyYVYQITUFEDZBCF-UHFFFAOYSA-N
XLogP5.32
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.29
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

1,1,2,2,3,3,4-heptafluorododecane-1-sulfonic acid
CID 122480783
1,1,2,2,3,3,4-heptafluorononane-1-sulfonic acid
CID 122480823
N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,12,12,12-tetradecafluorododecane-1-sulfonic acid
CID 171932052
lithium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorododecane-1-sulfonate
CID 122481588
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
1,1,2,2,3,3,4,4,5,5,6-undecafluorooctane-1-sulfonic acid
CID 122480896
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10-nonadecafluoroicosan-1-ol
CID 54151908
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
1,1,2,2,3,3,4,4,5,11,11,11-dodecafluoroundecane-1-sulfonic acid;prop-2-en-1-amine
CID 175160264
2-(8-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,9-hexadecafluorohexadecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid
CID 175187693
2,2,3,3,4,4,5-heptafluoroundecanoic acid
CID 175755726

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6-undecafluorododecane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6-undecafluorododecane-1-sulfonic acid (CID 122480856) is 1,1,2,2,3,3,4,4,5,5,6-undecafluorododecane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6-undecafluorododecane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6-undecafluorododecane-1-sulfonic acid is CCCCCCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6-undecafluorododecane-1-sulfonic acid?
The InChIKey is YVYQITUFEDZBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F11O3S/c1-2-3-4-5-6-7(13)8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)27(24,25)26/h7H,2-6H2,1H3,(H,24,25,26).
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6-undecafluorododecane-1-sulfonic acid?
1,1,2,2,3,3,4,4,5,5,6-undecafluorododecane-1-sulfonic acid has a molecular weight of 448.29 g/mol, XLogP of 5.32, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6-undecafluorododecane-1-sulfonic acid is sourced from PubChem (CID 122480856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).