5-fluoro-5-sulfopentanoic acid

C5H9FO5S — CID 87588853

IUPAC5-fluoro-5-sulfopentanoic acid
SMILESO=C(O)CCCC(F)S(=O)(=O)O
InChIInChI=1S/C5H9FO5S/c6-4(12(9,10)11)2-1-3-5(7)8/h4H,1-3H2,(H,7,8)(H,9,10,11)
InChIKeyFSEKHHDMSAJPRN-UHFFFAOYSA-N
MW200.19 g/mol
LogP0.42
Rot. Bonds5

About 5-fluoro-5-sulfopentanoic acid

5-fluoro-5-sulfopentanoic acid (PubChem CID 87588853) has the molecular formula C5H9FO5S and a molecular weight of 200.19 g/mol. Its IUPAC name is 5-fluoro-5-sulfopentanoic acid.

Molecular Properties

Compound Name5-fluoro-5-sulfopentanoic acid
PubChem CID87588853
Molecular FormulaC5H9FO5S
Molecular Weight200.19 g/mol
Exact Mass200.02
IUPAC Name5-fluoro-5-sulfopentanoic acid
SMILESO=C(O)CCCC(F)S(=O)(=O)O
InChIInChI=1S/C5H9FO5S/c6-4(12(9,10)11)2-1-3-5(7)8/h4H,1-3H2,(H,7,8)(H,9,10,11)
InChIKeyFSEKHHDMSAJPRN-UHFFFAOYSA-N
XLogP0.42
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.42
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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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-5-sulfopentanoic acid?
The IUPAC name of 5-fluoro-5-sulfopentanoic acid (CID 87588853) is 5-fluoro-5-sulfopentanoic acid.
What is the SMILES notation for 5-fluoro-5-sulfopentanoic acid?
The canonical SMILES for 5-fluoro-5-sulfopentanoic acid is O=C(O)CCCC(F)S(=O)(=O)O.
What is the InChIKey of 5-fluoro-5-sulfopentanoic acid?
The InChIKey is FSEKHHDMSAJPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9FO5S/c6-4(12(9,10)11)2-1-3-5(7)8/h4H,1-3H2,(H,7,8)(H,9,10,11).
What are the key properties of 5-fluoro-5-sulfopentanoic acid?
5-fluoro-5-sulfopentanoic acid has a molecular weight of 200.19 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-5-sulfopentanoic acid is sourced from PubChem (CID 87588853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).