3-fluoro-2-methylpropanoic acid;methanesulfonic acid

C5H11FO5S — CID 126617991

IUPAC3-fluoro-2-methylpropanoic acid;methanesulfonic acid
SMILESCC(CF)C(=O)O.CS(=O)(=O)O
InChIInChI=1S/C4H7FO2.CH4O3S/c1-3(2-5)4(6)7;1-5(2,3)4/h3H,2H2,1H3,(H,6,7);1H3,(H,2,3,4)
InChIKeyDXTTXBFEFNHEEM-UHFFFAOYSA-N
MW202.20 g/mol
LogP0.18
Rot. Bonds2

About 3-fluoro-2-methylpropanoic acid;methanesulfonic acid

3-fluoro-2-methylpropanoic acid;methanesulfonic acid (PubChem CID 126617991) has the molecular formula C5H11FO5S and a molecular weight of 202.20 g/mol. Its IUPAC name is 3-fluoro-2-methylpropanoic acid;methanesulfonic acid.

Molecular Properties

Compound Name3-fluoro-2-methylpropanoic acid;methanesulfonic acid
PubChem CID126617991
Molecular FormulaC5H11FO5S
Molecular Weight202.20 g/mol
Exact Mass202.03
IUPAC Name3-fluoro-2-methylpropanoic acid;methanesulfonic acid
SMILESCC(CF)C(=O)O.CS(=O)(=O)O
InChIInChI=1S/C4H7FO2.CH4O3S/c1-3(2-5)4(6)7;1-5(2,3)4/h3H,2H2,1H3,(H,6,7);1H3,(H,2,3,4)
InChIKeyDXTTXBFEFNHEEM-UHFFFAOYSA-N
XLogP0.18
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.20
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methylpropanoic acid;methanesulfonic acid?
The IUPAC name of 3-fluoro-2-methylpropanoic acid;methanesulfonic acid (CID 126617991) is 3-fluoro-2-methylpropanoic acid;methanesulfonic acid.
What is the SMILES notation for 3-fluoro-2-methylpropanoic acid;methanesulfonic acid?
The canonical SMILES for 3-fluoro-2-methylpropanoic acid;methanesulfonic acid is CC(CF)C(=O)O.CS(=O)(=O)O.
What is the InChIKey of 3-fluoro-2-methylpropanoic acid;methanesulfonic acid?
The InChIKey is DXTTXBFEFNHEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7FO2.CH4O3S/c1-3(2-5)4(6)7;1-5(2,3)4/h3H,2H2,1H3,(H,6,7);1H3,(H,2,3,4).
What are the key properties of 3-fluoro-2-methylpropanoic acid;methanesulfonic acid?
3-fluoro-2-methylpropanoic acid;methanesulfonic acid has a molecular weight of 202.20 g/mol, XLogP of 0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methylpropanoic acid;methanesulfonic acid is sourced from PubChem (CID 126617991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).