3-(fluoromethylsulfonyl)-2-methylpropanoic acid

C5H9FO4S — CID 84718828

IUPAC3-(fluoromethylsulfonyl)-2-methylpropanoic acid
SMILESCC(CS(=O)(=O)CF)C(=O)O
InChIInChI=1S/C5H9FO4S/c1-4(5(7)8)2-11(9,10)3-6/h4H,2-3H2,1H3,(H,7,8)
InChIKeyRBLKPVXGRYLNJZ-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.05
Rot. Bonds4

About 3-(fluoromethylsulfonyl)-2-methylpropanoic acid

3-(fluoromethylsulfonyl)-2-methylpropanoic acid (PubChem CID 84718828) has the molecular formula C5H9FO4S and a molecular weight of 184.19 g/mol. Its IUPAC name is 3-(fluoromethylsulfonyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(fluoromethylsulfonyl)-2-methylpropanoic acid
PubChem CID84718828
Molecular FormulaC5H9FO4S
Molecular Weight184.19 g/mol
Exact Mass184.02
IUPAC Name3-(fluoromethylsulfonyl)-2-methylpropanoic acid
SMILESCC(CS(=O)(=O)CF)C(=O)O
InChIInChI=1S/C5H9FO4S/c1-4(5(7)8)2-11(9,10)3-6/h4H,2-3H2,1H3,(H,7,8)
InChIKeyRBLKPVXGRYLNJZ-UHFFFAOYSA-N
XLogP0.05
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethylsulfonyl)-2-methylpropanoic acid?
The IUPAC name of 3-(fluoromethylsulfonyl)-2-methylpropanoic acid (CID 84718828) is 3-(fluoromethylsulfonyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(fluoromethylsulfonyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(fluoromethylsulfonyl)-2-methylpropanoic acid is CC(CS(=O)(=O)CF)C(=O)O.
What is the InChIKey of 3-(fluoromethylsulfonyl)-2-methylpropanoic acid?
The InChIKey is RBLKPVXGRYLNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9FO4S/c1-4(5(7)8)2-11(9,10)3-6/h4H,2-3H2,1H3,(H,7,8).
What are the key properties of 3-(fluoromethylsulfonyl)-2-methylpropanoic acid?
3-(fluoromethylsulfonyl)-2-methylpropanoic acid has a molecular weight of 184.19 g/mol, XLogP of 0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethylsulfonyl)-2-methylpropanoic acid is sourced from PubChem (CID 84718828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).