3-fluoro-3-(3-hydroxyphenyl)sulfonylpropanoic acid

C9H9FO5S — CID 115046293

IUPAC3-fluoro-3-(3-hydroxyphenyl)sulfonylpropanoic acid
SMILESO=C(O)CC(F)S(=O)(=O)c1cccc(O)c1
InChIInChI=1S/C9H9FO5S/c10-8(5-9(12)13)16(14,15)7-3-1-2-6(11)4-7/h1-4,8,11H,5H2,(H,12,13)
InChIKeyVIDRKEXUNHBXJP-UHFFFAOYSA-N
MW248.23 g/mol
LogP0.94
Rot. Bonds4

About 3-fluoro-3-(3-hydroxyphenyl)sulfonylpropanoic acid

3-fluoro-3-(3-hydroxyphenyl)sulfonylpropanoic acid (PubChem CID 115046293) has the molecular formula C9H9FO5S and a molecular weight of 248.23 g/mol. Its IUPAC name is 3-fluoro-3-(3-hydroxyphenyl)sulfonylpropanoic acid.

Molecular Properties

Compound Name3-fluoro-3-(3-hydroxyphenyl)sulfonylpropanoic acid
PubChem CID115046293
Molecular FormulaC9H9FO5S
Molecular Weight248.23 g/mol
Exact Mass248.02
IUPAC Name3-fluoro-3-(3-hydroxyphenyl)sulfonylpropanoic acid
SMILESO=C(O)CC(F)S(=O)(=O)c1cccc(O)c1
InChIInChI=1S/C9H9FO5S/c10-8(5-9(12)13)16(14,15)7-3-1-2-6(11)4-7/h1-4,8,11H,5H2,(H,12,13)
InChIKeyVIDRKEXUNHBXJP-UHFFFAOYSA-N
XLogP0.94
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-(3-hydroxyphenyl)sulfonylpropanoic acid?
The IUPAC name of 3-fluoro-3-(3-hydroxyphenyl)sulfonylpropanoic acid (CID 115046293) is 3-fluoro-3-(3-hydroxyphenyl)sulfonylpropanoic acid.
What is the SMILES notation for 3-fluoro-3-(3-hydroxyphenyl)sulfonylpropanoic acid?
The canonical SMILES for 3-fluoro-3-(3-hydroxyphenyl)sulfonylpropanoic acid is O=C(O)CC(F)S(=O)(=O)c1cccc(O)c1.
What is the InChIKey of 3-fluoro-3-(3-hydroxyphenyl)sulfonylpropanoic acid?
The InChIKey is VIDRKEXUNHBXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO5S/c10-8(5-9(12)13)16(14,15)7-3-1-2-6(11)4-7/h1-4,8,11H,5H2,(H,12,13).
What are the key properties of 3-fluoro-3-(3-hydroxyphenyl)sulfonylpropanoic acid?
3-fluoro-3-(3-hydroxyphenyl)sulfonylpropanoic acid has a molecular weight of 248.23 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-(3-hydroxyphenyl)sulfonylpropanoic acid is sourced from PubChem (CID 115046293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).