3,3,3-trifluoro-2-(sulfomethyl)propanoic acid

C4H5F3O5S — CID 162541847

IUPAC3,3,3-trifluoro-2-(sulfomethyl)propanoic acid
SMILESO=C(O)C(CS(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C4H5F3O5S/c5-4(6,7)2(3(8)9)1-13(10,11)12/h2H,1H2,(H,8,9)(H,10,11,12)
InChIKeyBIBAVMKXCNJCGT-UHFFFAOYSA-N
MW222.14 g/mol
LogP0.14
Rot. Bonds3

About 3,3,3-trifluoro-2-(sulfomethyl)propanoic acid

3,3,3-trifluoro-2-(sulfomethyl)propanoic acid (PubChem CID 162541847) has the molecular formula C4H5F3O5S and a molecular weight of 222.14 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(sulfomethyl)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(sulfomethyl)propanoic acid
PubChem CID162541847
Molecular FormulaC4H5F3O5S
Molecular Weight222.14 g/mol
Exact Mass221.98
IUPAC Name3,3,3-trifluoro-2-(sulfomethyl)propanoic acid
SMILESO=C(O)C(CS(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C4H5F3O5S/c5-4(6,7)2(3(8)9)1-13(10,11)12/h2H,1H2,(H,8,9)(H,10,11,12)
InChIKeyBIBAVMKXCNJCGT-UHFFFAOYSA-N
XLogP0.14
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.14
LogP ≤ 50.14
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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Related Compounds

3-Trifluoromethanesulfonylpropanoic acid
CID 22376723
3-(Fluorosulfonyl)-2-methylpropanoic acid
CID 167722623
2-(Trifluoromethylsulfonyl)propanoic acid
CID 43625013
3,3-Difluoro-3-sulfopropanoic acid
CID 59623048
2-Methylpropanoic acid;trifluoromethanesulfonic acid
CID 87347829
(2R)-2-(trifluoromethylsulfonyl)propanoic acid
CID 87706340
(2S)-2-(trifluoromethylsulfonyl)propanoic acid
CID 93251218
3-Fluoro-3-sulfopropanoic acid
CID 149269105
2-(Ethylsulfonylsulfanylmethyl)-3,3,3-trifluoropropanoic acid
CID 151749785
Propane-1-sulfonic acid;2,2,2-trifluoroacetic acid
CID 160827795
2-Carboxy-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 172140440
2-Fluoro-3-sulfopropanoic acid
CID 175310103

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(sulfomethyl)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-(sulfomethyl)propanoic acid (CID 162541847) is 3,3,3-trifluoro-2-(sulfomethyl)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(sulfomethyl)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(sulfomethyl)propanoic acid is O=C(O)C(CS(=O)(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(sulfomethyl)propanoic acid?
The InChIKey is BIBAVMKXCNJCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3O5S/c5-4(6,7)2(3(8)9)1-13(10,11)12/h2H,1H2,(H,8,9)(H,10,11,12).
What are the key properties of 3,3,3-trifluoro-2-(sulfomethyl)propanoic acid?
3,3,3-trifluoro-2-(sulfomethyl)propanoic acid has a molecular weight of 222.14 g/mol, XLogP of 0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(sulfomethyl)propanoic acid is sourced from PubChem (CID 162541847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).