6-(2-fluorophenyl)-5,5-dimethylhexane-1-sulfonic acid

C14H21FO3S — CID 58052753

IUPAC6-(2-fluorophenyl)-5,5-dimethylhexane-1-sulfonic acid
SMILESCC(C)(CCCCS(=O)(=O)O)Cc1ccccc1F
InChIInChI=1S/C14H21FO3S/c1-14(2,9-5-6-10-19(16,17)18)11-12-7-3-4-8-13(12)15/h3-4,7-8H,5-6,9-11H2,1-2H3,(H,16,17,18)
InChIKeyDGXLFZIOKHOWRX-UHFFFAOYSA-N
MW288.38 g/mol
LogP3.45
Rot. Bonds7

About 6-(2-fluorophenyl)-5,5-dimethylhexane-1-sulfonic acid

6-(2-fluorophenyl)-5,5-dimethylhexane-1-sulfonic acid (PubChem CID 58052753) has the molecular formula C14H21FO3S and a molecular weight of 288.38 g/mol. Its IUPAC name is 6-(2-fluorophenyl)-5,5-dimethylhexane-1-sulfonic acid.

Molecular Properties

Compound Name6-(2-fluorophenyl)-5,5-dimethylhexane-1-sulfonic acid
PubChem CID58052753
Molecular FormulaC14H21FO3S
Molecular Weight288.38 g/mol
Exact Mass288.12
IUPAC Name6-(2-fluorophenyl)-5,5-dimethylhexane-1-sulfonic acid
SMILESCC(C)(CCCCS(=O)(=O)O)Cc1ccccc1F
InChIInChI=1S/C14H21FO3S/c1-14(2,9-5-6-10-19(16,17)18)11-12-7-3-4-8-13(12)15/h3-4,7-8H,5-6,9-11H2,1-2H3,(H,16,17,18)
InChIKeyDGXLFZIOKHOWRX-UHFFFAOYSA-N
XLogP3.45
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 53.45
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 6-(2-fluorophenyl)-5,5-dimethylhexane-1-sulfonic acid?
The IUPAC name of 6-(2-fluorophenyl)-5,5-dimethylhexane-1-sulfonic acid (CID 58052753) is 6-(2-fluorophenyl)-5,5-dimethylhexane-1-sulfonic acid.
What is the SMILES notation for 6-(2-fluorophenyl)-5,5-dimethylhexane-1-sulfonic acid?
The canonical SMILES for 6-(2-fluorophenyl)-5,5-dimethylhexane-1-sulfonic acid is CC(C)(CCCCS(=O)(=O)O)Cc1ccccc1F.
What is the InChIKey of 6-(2-fluorophenyl)-5,5-dimethylhexane-1-sulfonic acid?
The InChIKey is DGXLFZIOKHOWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FO3S/c1-14(2,9-5-6-10-19(16,17)18)11-12-7-3-4-8-13(12)15/h3-4,7-8H,5-6,9-11H2,1-2H3,(H,16,17,18).
What are the key properties of 6-(2-fluorophenyl)-5,5-dimethylhexane-1-sulfonic acid?
6-(2-fluorophenyl)-5,5-dimethylhexane-1-sulfonic acid has a molecular weight of 288.38 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluorophenyl)-5,5-dimethylhexane-1-sulfonic acid is sourced from PubChem (CID 58052753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).