3-aminobenzene-1-sulfonamide

• ChemBase ID: 73588
• Molecular Formular: C6H8N2O2S
• Molecular Mass: 172.20492
• Monoisotopic Mass: 172.03064851
• SMILES: Nc1cccc(c1)S(=O)(=O)N
• Canonical SMILES: Nc1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C6H8N2O2S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)
• InChIKey: JPVKCHIPRSQDKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminobenzene-1-sulfonamide
• IUPAC Traditional name: M-aminobenzenesulfonamide
• Synonyms: 3-aminobenzenesulfonamide; 3-Aminobenzenesulfonamide; Metanilamide; 3-(Aminosulphonyl)aniline; 3-Aminobenzenesulphonamide; 3-aminobenzene-1-sulfonamide; 3-Amino-benzenesulfonamide; 3-氨基苯磺酰胺; 3-氨基苯磺胺

Database IDs

• CAS Number: 98-18-0
• EC Number: 202-646-0
• MDL Number: MFCD00035781
• PubChem SID: 162038507
• PubChem CID: 7377

CALCULATED PROPERTIES

• Acid pKa: 10.31208
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2499087
• LogD (pH = 7.4): -0.25012335
• Log P: -0.24964938
• Molar Refractivity: 42.9163 cm^3
• Polarizability: 16.783173 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-142°C; 139-142°C; 14 - 15°C; 141-143 °C
• Hydrophobicity(logP): -0.572

Safety Information

• Storage Warning: Irritant
• RTECS: OY2200000
• German water hazard class: 3
• TSCA Listed: 是

Product Information

• Purity: 95%; 97%; 97+%; 98%; tech. 80%
• Empirical Formula (Hill Notation): C6H8N2O2S

DETAILS

Sigma Aldrich - 724696

Packaging
5 g in glass bottle