3-(3-fluorophenyl)-2-oxopropane-1-sulfonic acid

C9H9FO4S — CID 115038716

IUPAC3-(3-fluorophenyl)-2-oxopropane-1-sulfonic acid
SMILESO=C(Cc1cccc(F)c1)CS(=O)(=O)O
InChIInChI=1S/C9H9FO4S/c10-8-3-1-2-7(4-8)5-9(11)6-15(12,13)14/h1-4H,5-6H2,(H,12,13,14)
InChIKeyNIOWXUMDYNIYOJ-UHFFFAOYSA-N
MW232.23 g/mol
LogP0.83
Rot. Bonds4

About 3-(3-fluorophenyl)-2-oxopropane-1-sulfonic acid

3-(3-fluorophenyl)-2-oxopropane-1-sulfonic acid (PubChem CID 115038716) has the molecular formula C9H9FO4S and a molecular weight of 232.23 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-2-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(3-fluorophenyl)-2-oxopropane-1-sulfonic acid
PubChem CID115038716
Molecular FormulaC9H9FO4S
Molecular Weight232.23 g/mol
Exact Mass232.02
IUPAC Name3-(3-fluorophenyl)-2-oxopropane-1-sulfonic acid
SMILESO=C(Cc1cccc(F)c1)CS(=O)(=O)O
InChIInChI=1S/C9H9FO4S/c10-8-3-1-2-7(4-8)5-9(11)6-15(12,13)14/h1-4H,5-6H2,(H,12,13,14)
InChIKeyNIOWXUMDYNIYOJ-UHFFFAOYSA-N
XLogP0.83
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluorophenyl)-3-methylsulfonylpropan-2-one
CID 62474533
3-(3-bromophenyl)-2-oxopropane-1-sulfonic acid
CID 115053028
1-(3-fluorophenyl)-3-hydroxypropan-2-one
CID 70264927
1-(4-chlorophenyl)-3-(3-fluorophenyl)propan-2-one
CID 39362692
1-(2-fluorophenyl)-3-(3-fluorophenyl)propan-2-one
CID 61219534
3-(3-chlorophenyl)-2-oxopropane-1-sulfonyl fluoride
CID 115046737
1-(3-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 62621173
[3-(3-fluorophenyl)-2-oxopropyl]carbamic acid
CID 69133239
1-(2-bromo-5-fluorophenyl)-3-(3-fluorophenyl)propan-2-one
CID 62621730
1-(3-fluorophenyl)hex-5-yn-2-one
CID 63656709
1-[2-(aminomethyl)phenyl]-3-(3-fluorophenyl)propan-2-one
CID 116595869
1-(4-tert-butylphenyl)-3-(3-fluorophenyl)propan-2-one
CID 63409516

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-2-oxopropane-1-sulfonic acid?
The IUPAC name of 3-(3-fluorophenyl)-2-oxopropane-1-sulfonic acid (CID 115038716) is 3-(3-fluorophenyl)-2-oxopropane-1-sulfonic acid.
What is the SMILES notation for 3-(3-fluorophenyl)-2-oxopropane-1-sulfonic acid?
The canonical SMILES for 3-(3-fluorophenyl)-2-oxopropane-1-sulfonic acid is O=C(Cc1cccc(F)c1)CS(=O)(=O)O.
What is the InChIKey of 3-(3-fluorophenyl)-2-oxopropane-1-sulfonic acid?
The InChIKey is NIOWXUMDYNIYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO4S/c10-8-3-1-2-7(4-8)5-9(11)6-15(12,13)14/h1-4H,5-6H2,(H,12,13,14).
What are the key properties of 3-(3-fluorophenyl)-2-oxopropane-1-sulfonic acid?
3-(3-fluorophenyl)-2-oxopropane-1-sulfonic acid has a molecular weight of 232.23 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-2-oxopropane-1-sulfonic acid is sourced from PubChem (CID 115038716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).