2-fluoro-2-methylsulfonylpropanoic acid

C4H7FO4S — CID 87089453

IUPAC2-fluoro-2-methylsulfonylpropanoic acid
SMILESCC(F)(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C4H7FO4S/c1-4(5,3(6)7)10(2,8)9/h1-2H3,(H,6,7)
InChIKeyWDRVLLUBBJWMHW-UHFFFAOYSA-N
MW170.16 g/mol
LogP-0.20
Rot. Bonds2

About 2-fluoro-2-methylsulfonylpropanoic acid

2-fluoro-2-methylsulfonylpropanoic acid (PubChem CID 87089453) has the molecular formula C4H7FO4S and a molecular weight of 170.16 g/mol. Its IUPAC name is 2-fluoro-2-methylsulfonylpropanoic acid.

Molecular Properties

Compound Name2-fluoro-2-methylsulfonylpropanoic acid
PubChem CID87089453
Molecular FormulaC4H7FO4S
Molecular Weight170.16 g/mol
Exact Mass170.00
IUPAC Name2-fluoro-2-methylsulfonylpropanoic acid
SMILESCC(F)(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C4H7FO4S/c1-4(5,3(6)7)10(2,8)9/h1-2H3,(H,6,7)
InChIKeyWDRVLLUBBJWMHW-UHFFFAOYSA-N
XLogP-0.20
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-methylsulfonylpropanoic acid?
The IUPAC name of 2-fluoro-2-methylsulfonylpropanoic acid (CID 87089453) is 2-fluoro-2-methylsulfonylpropanoic acid.
What is the SMILES notation for 2-fluoro-2-methylsulfonylpropanoic acid?
The canonical SMILES for 2-fluoro-2-methylsulfonylpropanoic acid is CC(F)(C(=O)O)S(C)(=O)=O.
What is the InChIKey of 2-fluoro-2-methylsulfonylpropanoic acid?
The InChIKey is WDRVLLUBBJWMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7FO4S/c1-4(5,3(6)7)10(2,8)9/h1-2H3,(H,6,7).
What are the key properties of 2-fluoro-2-methylsulfonylpropanoic acid?
2-fluoro-2-methylsulfonylpropanoic acid has a molecular weight of 170.16 g/mol, XLogP of -0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-methylsulfonylpropanoic acid is sourced from PubChem (CID 87089453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).