3-fluoro-3-sulfopropanoic acid

C3H5FO5S — CID 149269105

IUPAC3-fluoro-3-sulfopropanoic acid
SMILESO=C(O)CC(F)S(=O)(=O)O
InChIInChI=1S/C3H5FO5S/c4-2(1-3(5)6)10(7,8)9/h2H,1H2,(H,5,6)(H,7,8,9)
InChIKeyXQSDNBVDADIXLW-UHFFFAOYSA-N
MW172.13 g/mol
LogP-0.36
Rot. Bonds3

About 3-fluoro-3-sulfopropanoic acid

3-fluoro-3-sulfopropanoic acid (PubChem CID 149269105) has the molecular formula C3H5FO5S and a molecular weight of 172.13 g/mol. Its IUPAC name is 3-fluoro-3-sulfopropanoic acid.

Molecular Properties

Compound Name3-fluoro-3-sulfopropanoic acid
PubChem CID149269105
Molecular FormulaC3H5FO5S
Molecular Weight172.13 g/mol
Exact Mass171.98
IUPAC Name3-fluoro-3-sulfopropanoic acid
SMILESO=C(O)CC(F)S(=O)(=O)O
InChIInChI=1S/C3H5FO5S/c4-2(1-3(5)6)10(7,8)9/h2H,1H2,(H,5,6)(H,7,8,9)
InChIKeyXQSDNBVDADIXLW-UHFFFAOYSA-N
XLogP-0.36
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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
Sodium 2-carboxyethane-1-sulfonate
CID 121553292
3-(Fluorosulfonyl)propanoic acid
CID 166746869
3-Sulfinopropionic acid
CID 3016737
Sulphinopropionic acid
CID 55300468
2,3-Bis(sulfanyl)-2-sulfopropanoic acid
CID 87350390
3,3-Difluoro-2-fluorosulfonylpropanoic acid
CID 23444749
2,2-Difluoro-3-fluorooxy-3-oxopropane-1-sulfonic acid
CID 57293289
2,3,3-Trifluoro-3-sulfopropanoic acid
CID 58422440
3,3-Difluoro-3-sulfopropanoic acid
CID 59623048
2,2-Difluoro-3-fluorosulfonylpropanoic acid
CID 87176616

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-sulfopropanoic acid?
The IUPAC name of 3-fluoro-3-sulfopropanoic acid (CID 149269105) is 3-fluoro-3-sulfopropanoic acid.
What is the SMILES notation for 3-fluoro-3-sulfopropanoic acid?
The canonical SMILES for 3-fluoro-3-sulfopropanoic acid is O=C(O)CC(F)S(=O)(=O)O.
What is the InChIKey of 3-fluoro-3-sulfopropanoic acid?
The InChIKey is XQSDNBVDADIXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5FO5S/c4-2(1-3(5)6)10(7,8)9/h2H,1H2,(H,5,6)(H,7,8,9).
What are the key properties of 3-fluoro-3-sulfopropanoic acid?
3-fluoro-3-sulfopropanoic acid has a molecular weight of 172.13 g/mol, XLogP of -0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-sulfopropanoic acid is sourced from PubChem (CID 149269105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).