3-fluoro-2,4-dimethylpentane-3-sulfonic acid

C7H15FO3S — CID 139293469

IUPAC3-fluoro-2,4-dimethylpentane-3-sulfonic acid
SMILESCC(C)C(F)(C(C)C)S(=O)(=O)O
InChIInChI=1S/C7H15FO3S/c1-5(2)7(8,6(3)4)12(9,10)11/h5-6H,1-4H3,(H,9,10,11)
InChIKeyJSUGBEBEXGSIMS-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.85
Rot. Bonds3

About 3-fluoro-2,4-dimethylpentane-3-sulfonic acid

3-fluoro-2,4-dimethylpentane-3-sulfonic acid (PubChem CID 139293469) has the molecular formula C7H15FO3S and a molecular weight of 198.26 g/mol. Its IUPAC name is 3-fluoro-2,4-dimethylpentane-3-sulfonic acid.

Molecular Properties

Compound Name3-fluoro-2,4-dimethylpentane-3-sulfonic acid
PubChem CID139293469
Molecular FormulaC7H15FO3S
Molecular Weight198.26 g/mol
Exact Mass198.07
IUPAC Name3-fluoro-2,4-dimethylpentane-3-sulfonic acid
SMILESCC(C)C(F)(C(C)C)S(=O)(=O)O
InChIInChI=1S/C7H15FO3S/c1-5(2)7(8,6(3)4)12(9,10)11/h5-6H,1-4H3,(H,9,10,11)
InChIKeyJSUGBEBEXGSIMS-UHFFFAOYSA-N
XLogP1.85
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2,4-dimethylpentane-3-sulfonic acid?
The IUPAC name of 3-fluoro-2,4-dimethylpentane-3-sulfonic acid (CID 139293469) is 3-fluoro-2,4-dimethylpentane-3-sulfonic acid.
What is the SMILES notation for 3-fluoro-2,4-dimethylpentane-3-sulfonic acid?
The canonical SMILES for 3-fluoro-2,4-dimethylpentane-3-sulfonic acid is CC(C)C(F)(C(C)C)S(=O)(=O)O.
What is the InChIKey of 3-fluoro-2,4-dimethylpentane-3-sulfonic acid?
The InChIKey is JSUGBEBEXGSIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15FO3S/c1-5(2)7(8,6(3)4)12(9,10)11/h5-6H,1-4H3,(H,9,10,11).
What are the key properties of 3-fluoro-2,4-dimethylpentane-3-sulfonic acid?
3-fluoro-2,4-dimethylpentane-3-sulfonic acid has a molecular weight of 198.26 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2,4-dimethylpentane-3-sulfonic acid is sourced from PubChem (CID 139293469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).