1-fluorohexane-1-sulfonic acid

C6H13FO3S — CID 22718864

IUPAC1-fluorohexane-1-sulfonic acid
SMILESCCCCCC(F)S(=O)(=O)O
InChIInChI=1S/C6H13FO3S/c1-2-3-4-5-6(7)11(8,9)10/h6H,2-5H2,1H3,(H,8,9,10)
InChIKeyQZWQSNBYLNOWTG-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.75
Rot. Bonds5

About 1-fluorohexane-1-sulfonic acid

1-fluorohexane-1-sulfonic acid (PubChem CID 22718864) has the molecular formula C6H13FO3S and a molecular weight of 184.23 g/mol. Its IUPAC name is 1-fluorohexane-1-sulfonic acid.

Molecular Properties

Compound Name1-fluorohexane-1-sulfonic acid
PubChem CID22718864
Molecular FormulaC6H13FO3S
Molecular Weight184.23 g/mol
Exact Mass184.06
IUPAC Name1-fluorohexane-1-sulfonic acid
SMILESCCCCCC(F)S(=O)(=O)O
InChIInChI=1S/C6H13FO3S/c1-2-3-4-5-6(7)11(8,9)10/h6H,2-5H2,1H3,(H,8,9,10)
InChIKeyQZWQSNBYLNOWTG-UHFFFAOYSA-N
XLogP1.75
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.75
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'}

Analyze 1-fluorohexane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-fluorohexane-1-sulfonic acid?
The IUPAC name of 1-fluorohexane-1-sulfonic acid (CID 22718864) is 1-fluorohexane-1-sulfonic acid.
What is the SMILES notation for 1-fluorohexane-1-sulfonic acid?
The canonical SMILES for 1-fluorohexane-1-sulfonic acid is CCCCCC(F)S(=O)(=O)O.
What is the InChIKey of 1-fluorohexane-1-sulfonic acid?
The InChIKey is QZWQSNBYLNOWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13FO3S/c1-2-3-4-5-6(7)11(8,9)10/h6H,2-5H2,1H3,(H,8,9,10).
What are the key properties of 1-fluorohexane-1-sulfonic acid?
1-fluorohexane-1-sulfonic acid has a molecular weight of 184.23 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorohexane-1-sulfonic acid is sourced from PubChem (CID 22718864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).