3-fluoro-2-methylpentane-3-sulfonic acid

C6H13FO3S — CID 139293466

IUPAC3-fluoro-2-methylpentane-3-sulfonic acid
SMILESCCC(F)(C(C)C)S(=O)(=O)O
InChIInChI=1S/C6H13FO3S/c1-4-6(7,5(2)3)11(8,9)10/h5H,4H2,1-3H3,(H,8,9,10)
InChIKeyVVAJLIODDHHVAV-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.61
Rot. Bonds3

About 3-fluoro-2-methylpentane-3-sulfonic acid

3-fluoro-2-methylpentane-3-sulfonic acid (PubChem CID 139293466) has the molecular formula C6H13FO3S and a molecular weight of 184.23 g/mol. Its IUPAC name is 3-fluoro-2-methylpentane-3-sulfonic acid.

Molecular Properties

Compound Name3-fluoro-2-methylpentane-3-sulfonic acid
PubChem CID139293466
Molecular FormulaC6H13FO3S
Molecular Weight184.23 g/mol
Exact Mass184.06
IUPAC Name3-fluoro-2-methylpentane-3-sulfonic acid
SMILESCCC(F)(C(C)C)S(=O)(=O)O
InChIInChI=1S/C6H13FO3S/c1-4-6(7,5(2)3)11(8,9)10/h5H,4H2,1-3H3,(H,8,9,10)
InChIKeyVVAJLIODDHHVAV-UHFFFAOYSA-N
XLogP1.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.61
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-methylpentane-3-sulfonic acid?
The IUPAC name of 3-fluoro-2-methylpentane-3-sulfonic acid (CID 139293466) is 3-fluoro-2-methylpentane-3-sulfonic acid.
What is the SMILES notation for 3-fluoro-2-methylpentane-3-sulfonic acid?
The canonical SMILES for 3-fluoro-2-methylpentane-3-sulfonic acid is CCC(F)(C(C)C)S(=O)(=O)O.
What is the InChIKey of 3-fluoro-2-methylpentane-3-sulfonic acid?
The InChIKey is VVAJLIODDHHVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13FO3S/c1-4-6(7,5(2)3)11(8,9)10/h5H,4H2,1-3H3,(H,8,9,10).
What are the key properties of 3-fluoro-2-methylpentane-3-sulfonic acid?
3-fluoro-2-methylpentane-3-sulfonic acid has a molecular weight of 184.23 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methylpentane-3-sulfonic acid is sourced from PubChem (CID 139293466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).