1,1,1,11,11,11-hexafluoroundecane-3-sulfonic acid

C11H18F6O3S — CID 151666886

IUPAC1,1,1,11,11,11-hexafluoroundecane-3-sulfonic acid
SMILESO=S(=O)(O)C(CCCCCCCC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C11H18F6O3S/c12-10(13,14)7-5-3-1-2-4-6-9(21(18,19)20)8-11(15,16)17/h9H,1-8H2,(H,18,19,20)
InChIKeyQXSGJKUXAVNALE-UHFFFAOYSA-N
MW344.32 g/mol
LogP4.49
Rot. Bonds9

About 1,1,1,11,11,11-hexafluoroundecane-3-sulfonic acid

1,1,1,11,11,11-hexafluoroundecane-3-sulfonic acid (PubChem CID 151666886) has the molecular formula C11H18F6O3S and a molecular weight of 344.32 g/mol. Its IUPAC name is 1,1,1,11,11,11-hexafluoroundecane-3-sulfonic acid.

Molecular Properties

Compound Name1,1,1,11,11,11-hexafluoroundecane-3-sulfonic acid
PubChem CID151666886
Molecular FormulaC11H18F6O3S
Molecular Weight344.32 g/mol
Exact Mass344.09
IUPAC Name1,1,1,11,11,11-hexafluoroundecane-3-sulfonic acid
SMILESO=S(=O)(O)C(CCCCCCCC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C11H18F6O3S/c12-10(13,14)7-5-3-1-2-4-6-9(21(18,19)20)8-11(15,16)17/h9H,1-8H2,(H,18,19,20)
InChIKeyQXSGJKUXAVNALE-UHFFFAOYSA-N
XLogP4.49
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,11,11,11-hexafluoroundecane-3-sulfonic acid?
The IUPAC name of 1,1,1,11,11,11-hexafluoroundecane-3-sulfonic acid (CID 151666886) is 1,1,1,11,11,11-hexafluoroundecane-3-sulfonic acid.
What is the SMILES notation for 1,1,1,11,11,11-hexafluoroundecane-3-sulfonic acid?
The canonical SMILES for 1,1,1,11,11,11-hexafluoroundecane-3-sulfonic acid is O=S(=O)(O)C(CCCCCCCC(F)(F)F)CC(F)(F)F.
What is the InChIKey of 1,1,1,11,11,11-hexafluoroundecane-3-sulfonic acid?
The InChIKey is QXSGJKUXAVNALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F6O3S/c12-10(13,14)7-5-3-1-2-4-6-9(21(18,19)20)8-11(15,16)17/h9H,1-8H2,(H,18,19,20).
What are the key properties of 1,1,1,11,11,11-hexafluoroundecane-3-sulfonic acid?
1,1,1,11,11,11-hexafluoroundecane-3-sulfonic acid has a molecular weight of 344.32 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,11,11,11-hexafluoroundecane-3-sulfonic acid is sourced from PubChem (CID 151666886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).