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

C8H7F11O3S — CID 122480896

IUPAC1,1,2,2,3,3,4,4,5,5,6-undecafluorooctane-1-sulfonic acid
SMILESCCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C8H7F11O3S/c1-2-3(9)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)23(20,21)22/h3H,2H2,1H3,(H,20,21,22)
InChIKeyKKVKYSBASHELSW-UHFFFAOYSA-N
MW392.19 g/mol
LogP3.76
Rot. Bonds7

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

1,1,2,2,3,3,4,4,5,5,6-undecafluorooctane-1-sulfonic acid (PubChem CID 122480896) has the molecular formula C8H7F11O3S and a molecular weight of 392.19 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6-undecafluorooctane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6-undecafluorooctane-1-sulfonic acid
PubChem CID122480896
Molecular FormulaC8H7F11O3S
Molecular Weight392.19 g/mol
Exact Mass391.99
IUPAC Name1,1,2,2,3,3,4,4,5,5,6-undecafluorooctane-1-sulfonic acid
SMILESCCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C8H7F11O3S/c1-2-3(9)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)23(20,21)22/h3H,2H2,1H3,(H,20,21,22)
InChIKeyKKVKYSBASHELSW-UHFFFAOYSA-N
XLogP3.76
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.19
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

1,1,2,2,3,3,4,4,5,5,6-undecafluorododecane-1-sulfonic acid
CID 122480856
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
N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,10,10,10-tetradecafluorodecane-1-sulfonic acid
CID 171922704
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
1,1,2,2,3,3,4-heptafluorododecane-1-sulfonic acid
CID 122480783
azane;1,1,2,2,3,3,4,4,5,12,12,12-dodecafluorododecane-1-sulfonic acid
CID 175157494
azane;1,1,2-trifluorobutane-1-sulfonic acid
CID 173170473
1,1,2,2,3,3,4-heptafluoropentane-1-sulfonic acid
CID 122480790
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorodecyl 2-sulfooxypropanoate
CID 18954963
1,1,2,2,3,3,4,4,5,5,6-undecafluoro-1-(1,1,2,2,3,3,4,4,5,5,6-undecafluorooctoxy)octane
CID 139622993
N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecane-1-sulfonic acid
CID 171930141

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6-undecafluorooctane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6-undecafluorooctane-1-sulfonic acid (CID 122480896) is 1,1,2,2,3,3,4,4,5,5,6-undecafluorooctane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6-undecafluorooctane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6-undecafluorooctane-1-sulfonic acid is CCC(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-undecafluorooctane-1-sulfonic acid?
The InChIKey is KKVKYSBASHELSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F11O3S/c1-2-3(9)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)23(20,21)22/h3H,2H2,1H3,(H,20,21,22).
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6-undecafluorooctane-1-sulfonic acid?
1,1,2,2,3,3,4,4,5,5,6-undecafluorooctane-1-sulfonic acid has a molecular weight of 392.19 g/mol, XLogP of 3.76, 7 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-undecafluorooctane-1-sulfonic acid is sourced from PubChem (CID 122480896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).