4-(Acetylamino)benzenesulfinic acid

HCID 412150CAS 710-24-7

Substructure search Find similar structures

Basic information

Standard SMILES: CC(=O)Nc1ccc(S(=O)O)cc1
InChIKey: YDQNDKBOOVXRTL-UHFFFAOYSA-N
Molecular formula: C8H9NO3S
Average molar mass: 199.23 g/mol
Monoisotopic mass: 199.03031415

Names & identifiers

Preferred name: 4-(Acetylamino)benzenesulfinic acid
IUPAC: 4-acetamidobenzenesulfinic acid
English name: p-Acetamidobenzenesulfinic acid
Molecular formula: C8H9NO3S
Molecular weight: 199.23

Names & synonyms

4-(acetylamino)benzenesulfinic acidRefChem:514936684-845-64-acetamidobenzenesulfinic acid710-24-74-Acetamidobenzenesulphinic acid4-acetamidobenzene-1-sulfinic acid4-acetylaminobenzenesulfinic acidMFCD00020213p-acetamidobenzenesulfinic acid4-(Acetylamino)benzenesulfinic Acid; 4-(Acetylamino)benzenesulfinic Acid; p-Acetamidobenzenesulphinic Acid; p-Sulfinoacetanilide;Acetanilide-p-sulfonic Acid

Show more names

p-Sulfinoacetanilide4-AcetamidobenzenesulfinicaciP-ACETAMIDOPHENYLSULFINIC ACID4-AcetaMidobenzenesulfonic Acidp-AcetaMidobenzenesulphinic AcidP-ACETAMINO BENZENE SULFINIC ACID

4-acetamidobenzenesulfinicacidp-acetylaminophenylsulfinic acidSCHEMBL39399644-acetamido-phenylsulphinic acidCHEMBL12061294-Acetamido-benzenesulphinic acidDTXSID10328580YDQNDKBOOVXRTL-UHFFFAOYSA-N

Database identifiers

CAS: 710-24-7
PubChem CID: 412150
DTXSID: DTXSID10328580
ChEMBL: CHEMBL1206129
EC Number: 684-845-6
Nikkaji: J31.281I

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 85.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 211

Physicochemical properties

Melting point: 152 · 152-154 °C (decomp)
Density: 1.46 · 1.46±0.1 g/cm3(Predicted)
storage temp.: -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
solubility: Methanol
pka: 0.65 · 0.65±0.11(Predicted)
form: Solid
color: White
Stability: Hygroscopic
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 317 · H317
Precautionary statements: 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
HS Code: 2930909899 · 2930909899