4-acetylbenzenesulfonate

C8H7O4S- — CID 5094382

IUPAC4-acetylbenzenesulfonate
SMILESCC(=O)c1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C8H8O4S/c1-6(9)7-2-4-8(5-3-7)13(10,11)12/h2-5H,1H3,(H,10,11,12)/p-1
InChIKeyACPXHHDRVABPNY-UHFFFAOYSA-M
MW199.21 g/mol
LogP0.79
Rot. Bonds2

About 4-acetylbenzenesulfonate

4-acetylbenzenesulfonate (PubChem CID 5094382) has the molecular formula C8H7O4S- and a molecular weight of 199.21 g/mol. Its IUPAC name is 4-acetylbenzenesulfonate.

Molecular Properties

Compound Name4-acetylbenzenesulfonate
PubChem CID5094382
Molecular FormulaC8H7O4S-
Molecular Weight199.21 g/mol
Exact Mass199.01
IUPAC Name4-acetylbenzenesulfonate
SMILESCC(=O)c1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C8H8O4S/c1-6(9)7-2-4-8(5-3-7)13(10,11)12/h2-5H,1H3,(H,10,11,12)/p-1
InChIKeyACPXHHDRVABPNY-UHFFFAOYSA-M
XLogP0.79
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Acetylbenzenesulphonamide
CID 74065
Sodium beta-naphthoquinone-4-sulfonate
CID 516996
Sodium o-formylbenzenesulfonate
CID 3794540
2-((4-Methylphenyl)sulphonyl)-1-phenylethan-1-one
CID 97654
1,2-Naphthoquinone-4-sulfonic acid
CID 10637
1-[4-(Phenylsulfinyl)phenyl]-1-ethanone
CID 1487167
2-(Methylsulfonyl)acetophenone
CID 19457
Potassium 1,2-naphthoquinone-4-sulphonate
CID 23663536
4-Methylsulfonylacetophenone
CID 82529
1-[4-(Benzenesulfonyl)phenyl]ethan-1-one
CID 265878
3-Acetylbenzenesulfonyl fluoride
CID 12821
4-Acetylbenzenesulfonyl chloride
CID 266418

Frequently Asked Questions

What is the IUPAC name of 4-acetylbenzenesulfonate?
The IUPAC name of 4-acetylbenzenesulfonate (CID 5094382) is 4-acetylbenzenesulfonate.
What is the SMILES notation for 4-acetylbenzenesulfonate?
The canonical SMILES for 4-acetylbenzenesulfonate is CC(=O)c1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-acetylbenzenesulfonate?
The InChIKey is ACPXHHDRVABPNY-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8O4S/c1-6(9)7-2-4-8(5-3-7)13(10,11)12/h2-5H,1H3,(H,10,11,12)/p-1.
What are the key properties of 4-acetylbenzenesulfonate?
4-acetylbenzenesulfonate has a molecular weight of 199.21 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetylbenzenesulfonate is sourced from PubChem (CID 5094382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).