2-fluoro-2-sulfopropanoic acid

C3H5FO5S — CID 163721970

IUPAC2-fluoro-2-sulfopropanoic acid
SMILESCC(F)(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C3H5FO5S/c1-3(4,2(5)6)10(7,8)9/h1H3,(H,5,6)(H,7,8,9)
InChIKeyKSIVYUNZBDOLGX-UHFFFAOYSA-N
MW172.13 g/mol
LogP-0.36
Rot. Bonds2

About 2-fluoro-2-sulfopropanoic acid

2-fluoro-2-sulfopropanoic acid (PubChem CID 163721970) has the molecular formula C3H5FO5S and a molecular weight of 172.13 g/mol. Its IUPAC name is 2-fluoro-2-sulfopropanoic acid.

Molecular Properties

Compound Name2-fluoro-2-sulfopropanoic acid
PubChem CID163721970
Molecular FormulaC3H5FO5S
Molecular Weight172.13 g/mol
Exact Mass171.98
IUPAC Name2-fluoro-2-sulfopropanoic acid
SMILESCC(F)(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C3H5FO5S/c1-3(4,2(5)6)10(7,8)9/h1H3,(H,5,6)(H,7,8,9)
InChIKeyKSIVYUNZBDOLGX-UHFFFAOYSA-N
XLogP-0.36
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.13
LogP ≤ 5-0.36
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-Sulfopropionic acid
CID 409694
2-Sulfopropanoic acid
CID 423699
Sulphinopropionic acid
CID 55300468
1,1,2-Trifluoro-3-hydroxy-3-oxopropane-1-sulfonate
CID 58422439
2,3,3-Trifluoro-3-sulfopropanoic acid
CID 58422440
1,1-Difluoro-3-hydroxy-3-oxopropane-1-sulfonate
CID 59623047
3,3-Difluoro-3-sulfopropanoic acid
CID 59623048
2-Fluoro-2-methylsulfonylpropanoic acid
CID 87089453
Propanoic acid;trifluoromethanesulfonic acid
CID 87886700
2-Fluorosulfonylpropanoic acid
CID 132647838
2-Fluoro-2-fluorosulfonylpropanoic acid
CID 139448801
2-Fluoro-1-methoxy-1-oxopropane-2-sulfonic acid
CID 148521248

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-sulfopropanoic acid?
The IUPAC name of 2-fluoro-2-sulfopropanoic acid (CID 163721970) is 2-fluoro-2-sulfopropanoic acid.
What is the SMILES notation for 2-fluoro-2-sulfopropanoic acid?
The canonical SMILES for 2-fluoro-2-sulfopropanoic acid is CC(F)(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-fluoro-2-sulfopropanoic acid?
The InChIKey is KSIVYUNZBDOLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5FO5S/c1-3(4,2(5)6)10(7,8)9/h1H3,(H,5,6)(H,7,8,9).
What are the key properties of 2-fluoro-2-sulfopropanoic acid?
2-fluoro-2-sulfopropanoic acid has a molecular weight of 172.13 g/mol, XLogP of -0.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-sulfopropanoic acid is sourced from PubChem (CID 163721970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).