3-(benzenesulfonyl)-2-oxopropanoic acid

C9H8O5S — CID 91929914

IUPAC3-(benzenesulfonyl)-2-oxopropanoic acid
SMILESO=C(O)C(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C9H8O5S/c10-8(9(11)12)6-15(13,14)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
InChIKeyDZLKGJIMAZXIMN-UHFFFAOYSA-N
MW228.22 g/mol
LogP0.11
Rot. Bonds4

About 3-(benzenesulfonyl)-2-oxopropanoic acid

3-(benzenesulfonyl)-2-oxopropanoic acid (PubChem CID 91929914) has the molecular formula C9H8O5S and a molecular weight of 228.22 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-2-oxopropanoic acid.

Molecular Properties

Compound Name3-(benzenesulfonyl)-2-oxopropanoic acid
PubChem CID91929914
Molecular FormulaC9H8O5S
Molecular Weight228.22 g/mol
Exact Mass228.01
IUPAC Name3-(benzenesulfonyl)-2-oxopropanoic acid
SMILESO=C(O)C(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C9H8O5S/c10-8(9(11)12)6-15(13,14)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
InChIKeyDZLKGJIMAZXIMN-UHFFFAOYSA-N
XLogP0.11
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(benzenesulfonylmethyl)prop-2-enoic acid
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2-(benzenesulfonyl)-N-hydroxyacetamide
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1-(benzenesulfonyl)-3-chloropropan-2-one
CID 555621
lithium 2-(4-benzoylphenyl)sulfonylacetate
CID 139892196
2-(benzenesulfonyl)-1-phenylethanone;fluoroform
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1-(benzenesulfonyl)but-3-en-2-one
CID 15267268
2-(4-bromophenyl)sulfonyl-1-phenylethanone
CID 765822
2-[4-[(4-phenacylsulfonylphenyl)methyl]phenyl]sulfonyl-1-phenylethanone
CID 4607170
2-(benzenesulfonyl)acetic acid;N,N-diethylethanamine
CID 71345032
1-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonylethanone
CID 102266574
2-(4-nitrophenyl)sulfonyl-1-phenylethanone
CID 11088058
2-(benzenesulfonyl)-1-(3-bromophenyl)ethanone
CID 62917038

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-2-oxopropanoic acid?
The IUPAC name of 3-(benzenesulfonyl)-2-oxopropanoic acid (CID 91929914) is 3-(benzenesulfonyl)-2-oxopropanoic acid.
What is the SMILES notation for 3-(benzenesulfonyl)-2-oxopropanoic acid?
The canonical SMILES for 3-(benzenesulfonyl)-2-oxopropanoic acid is O=C(O)C(=O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-2-oxopropanoic acid?
The InChIKey is DZLKGJIMAZXIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O5S/c10-8(9(11)12)6-15(13,14)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12).
What are the key properties of 3-(benzenesulfonyl)-2-oxopropanoic acid?
3-(benzenesulfonyl)-2-oxopropanoic acid has a molecular weight of 228.22 g/mol, XLogP of 0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-2-oxopropanoic acid is sourced from PubChem (CID 91929914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).