2-(4-acetylphenyl)sulfonylacetate

C10H9O5S- — CID 23047728

IUPAC2-(4-acetylphenyl)sulfonylacetate
SMILESCC(=O)c1ccc(S(=O)(=O)CC(=O)[O-])cc1
InChIInChI=1S/C10H10O5S/c1-7(11)8-2-4-9(5-3-8)16(14,15)6-10(12)13/h2-5H,6H2,1H3,(H,12,13)/p-1
InChIKeyLRGXLIRLGSNFAX-UHFFFAOYSA-M
MW241.24 g/mol
LogP-0.59
Rot. Bonds4

About 2-(4-acetylphenyl)sulfonylacetate

2-(4-acetylphenyl)sulfonylacetate (PubChem CID 23047728) has the molecular formula C10H9O5S- and a molecular weight of 241.24 g/mol. Its IUPAC name is 2-(4-acetylphenyl)sulfonylacetate.

Molecular Properties

Compound Name2-(4-acetylphenyl)sulfonylacetate
PubChem CID23047728
Molecular FormulaC10H9O5S-
Molecular Weight241.24 g/mol
Exact Mass241.02
IUPAC Name2-(4-acetylphenyl)sulfonylacetate
SMILESCC(=O)c1ccc(S(=O)(=O)CC(=O)[O-])cc1
InChIInChI=1S/C10H10O5S/c1-7(11)8-2-4-9(5-3-8)16(14,15)6-10(12)13/h2-5H,6H2,1H3,(H,12,13)/p-1
InChIKeyLRGXLIRLGSNFAX-UHFFFAOYSA-M
XLogP-0.59
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 5-0.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

lithium 2-(4-benzoylphenyl)sulfonylacetate
CID 139892196
2-(4-bromophenyl)sulfonylacetate
CID 7744989
calcium 2-(4-chlorophenyl)sulfonylacetate
CID 18466443
1-[4-(2-aminoethylsulfonyl)phenyl]ethanone;hydrochloride
CID 86775846
1-(4-acetylphenyl)ethanone;methane
CID 159515104
1-(4-tert-butylsulfonylphenyl)ethanone
CID 21402495
amino 4-acetylbenzenesulfonate
CID 174903574
2-(4-chlorophenyl)sulfonylacetate;tris(2-hydroxyethyl)azanium
CID 15413161
2-[4-(3-methylbutanoyl)phenyl]sulfonylacetamide
CID 82165261
4-acetyl-N-propylbenzenesulfonamide
CID 2064043
3-(benzenesulfonyl)-2-oxopropanoic acid
CID 91929914
4-acetylbenzenesulfonamide;4-aminobenzenesulfonamide
CID 158952098

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylphenyl)sulfonylacetate?
The IUPAC name of 2-(4-acetylphenyl)sulfonylacetate (CID 23047728) is 2-(4-acetylphenyl)sulfonylacetate.
What is the SMILES notation for 2-(4-acetylphenyl)sulfonylacetate?
The canonical SMILES for 2-(4-acetylphenyl)sulfonylacetate is CC(=O)c1ccc(S(=O)(=O)CC(=O)[O-])cc1.
What is the InChIKey of 2-(4-acetylphenyl)sulfonylacetate?
The InChIKey is LRGXLIRLGSNFAX-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10O5S/c1-7(11)8-2-4-9(5-3-8)16(14,15)6-10(12)13/h2-5H,6H2,1H3,(H,12,13)/p-1.
What are the key properties of 2-(4-acetylphenyl)sulfonylacetate?
2-(4-acetylphenyl)sulfonylacetate has a molecular weight of 241.24 g/mol, XLogP of -0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylphenyl)sulfonylacetate is sourced from PubChem (CID 23047728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).