amino 4-acetylbenzenesulfonate

C8H9NO4S — CID 174903574

IUPACamino 4-acetylbenzenesulfonate
SMILESCC(=O)c1ccc(S(=O)(=O)ON)cc1
InChIInChI=1S/C8H9NO4S/c1-6(10)7-2-4-8(5-3-7)14(11,12)13-9/h2-5H,9H2,1H3
InChIKeyAOBXJSUODCHLJE-UHFFFAOYSA-N
MW215.23 g/mol
LogP0.47
Rot. Bonds3

About amino 4-acetylbenzenesulfonate

amino 4-acetylbenzenesulfonate (PubChem CID 174903574) has the molecular formula C8H9NO4S and a molecular weight of 215.23 g/mol. Its IUPAC name is amino 4-acetylbenzenesulfonate.

Molecular Properties

Compound Nameamino 4-acetylbenzenesulfonate
PubChem CID174903574
Molecular FormulaC8H9NO4S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC Nameamino 4-acetylbenzenesulfonate
SMILESCC(=O)c1ccc(S(=O)(=O)ON)cc1
InChIInChI=1S/C8H9NO4S/c1-6(10)7-2-4-8(5-3-7)14(11,12)13-9/h2-5H,9H2,1H3
InChIKeyAOBXJSUODCHLJE-UHFFFAOYSA-N
XLogP0.47
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-acetylphenyl) 4-tert-butylbenzenesulfonate
CID 26946027
4-acetylbenzenesulfonamide;4-aminobenzenesulfonamide
CID 158952098
1-(4-acetylphenyl)ethanone;methane
CID 159515104
1-(4-tert-butylsulfonylphenyl)ethanone
CID 21402495
4-acetylbenzenesulfonamide;2-oxo-2-(4-sulfamoylphenyl)acetic acid
CID 161079188
1-[4-(2-aminoethylsulfonyl)phenyl]ethanone;hydrochloride
CID 86775846
2-(4-acetylphenyl)sulfonylacetate
CID 23047728
potassium (4-acetylphenyl) sulfate
CID 23679874
4-(4-acetylphenyl)sulfonyloxy-3-chlorobenzoic acid
CID 9115345
1-(4-arsanylphenyl)ethanone
CID 173138956
4-acetyl-N-ethoxybenzenesulfonamide
CID 60700500
4-acetylbenzoic acid;1-(4-acetylphenyl)ethanone;sulfuric acid
CID 167614244

Frequently Asked Questions

What is the IUPAC name of amino 4-acetylbenzenesulfonate?
The IUPAC name of amino 4-acetylbenzenesulfonate (CID 174903574) is amino 4-acetylbenzenesulfonate.
What is the SMILES notation for amino 4-acetylbenzenesulfonate?
The canonical SMILES for amino 4-acetylbenzenesulfonate is CC(=O)c1ccc(S(=O)(=O)ON)cc1.
What is the InChIKey of amino 4-acetylbenzenesulfonate?
The InChIKey is AOBXJSUODCHLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4S/c1-6(10)7-2-4-8(5-3-7)14(11,12)13-9/h2-5H,9H2,1H3.
What are the key properties of amino 4-acetylbenzenesulfonate?
amino 4-acetylbenzenesulfonate has a molecular weight of 215.23 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for amino 4-acetylbenzenesulfonate is sourced from PubChem (CID 174903574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).