3-(4-benzoylphenyl)sulfonylpropanoic acid

C16H14O5S — CID 18533027

IUPAC3-(4-benzoylphenyl)sulfonylpropanoic acid
SMILESO=C(O)CCS(=O)(=O)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C16H14O5S/c17-15(18)10-11-22(20,21)14-8-6-13(7-9-14)16(19)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,17,18)
InChIKeyWABPBVKTVGVJGY-UHFFFAOYSA-N
MW318.35 g/mol
LogP2.17
Rot. Bonds6

About 3-(4-benzoylphenyl)sulfonylpropanoic acid

3-(4-benzoylphenyl)sulfonylpropanoic acid (PubChem CID 18533027) has the molecular formula C16H14O5S and a molecular weight of 318.35 g/mol. Its IUPAC name is 3-(4-benzoylphenyl)sulfonylpropanoic acid.

Molecular Properties

Compound Name3-(4-benzoylphenyl)sulfonylpropanoic acid
PubChem CID18533027
Molecular FormulaC16H14O5S
Molecular Weight318.35 g/mol
Exact Mass318.06
IUPAC Name3-(4-benzoylphenyl)sulfonylpropanoic acid
SMILESO=C(O)CCS(=O)(=O)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C16H14O5S/c17-15(18)10-11-22(20,21)14-8-6-13(7-9-14)16(19)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,17,18)
InChIKeyWABPBVKTVGVJGY-UHFFFAOYSA-N
XLogP2.17
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-benzamidophenyl)sulfonylpropanoic acid
CID 18368976
3-[4-[4-(2-carboxyethylsulfonyl)phenyl]phenyl]sulfonylpropanoic acid
CID 2192651
lithium 2-(4-benzoylphenyl)sulfonylacetate
CID 139892196
[4-(benzenesulfonyl)phenyl]-phenylmethanone
CID 1040286
4-benzoylbenzenesulfonamide
CID 70209200
7-(benzenesulfonyl)heptanoic acid
CID 70396928
3-[4-(2-methylpropyl)phenyl]sulfonylpropanoic acid
CID 93189570
phenyl-[4-(trimethyl-λ4-sulfanyl)phenyl]methanone
CID 126595551
diphenylmethanone
CID 3102
3-(3-hydroxyphenyl)sulfonylpropanoic acid
CID 84693395
phenyl-[4-(trichloromethylsulfonyl)phenyl]methanone
CID 20582687
5-oxo-5-(4-propylsulfonylphenyl)pentanoic acid
CID 82550629

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzoylphenyl)sulfonylpropanoic acid?
The IUPAC name of 3-(4-benzoylphenyl)sulfonylpropanoic acid (CID 18533027) is 3-(4-benzoylphenyl)sulfonylpropanoic acid.
What is the SMILES notation for 3-(4-benzoylphenyl)sulfonylpropanoic acid?
The canonical SMILES for 3-(4-benzoylphenyl)sulfonylpropanoic acid is O=C(O)CCS(=O)(=O)c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of 3-(4-benzoylphenyl)sulfonylpropanoic acid?
The InChIKey is WABPBVKTVGVJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O5S/c17-15(18)10-11-22(20,21)14-8-6-13(7-9-14)16(19)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,17,18).
What are the key properties of 3-(4-benzoylphenyl)sulfonylpropanoic acid?
3-(4-benzoylphenyl)sulfonylpropanoic acid has a molecular weight of 318.35 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzoylphenyl)sulfonylpropanoic acid is sourced from PubChem (CID 18533027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).