2-(benzenesulfonyl)aniline

• ChemBase ID: 92976
• Molecular Formular: C12H11NO2S
• Molecular Mass: 233.28624
• Monoisotopic Mass: 233.0510496
• SMILES: S(=O)(=O)(c1ccccc1N)c1ccccc1
• Canonical SMILES: Nc1ccccc1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C12H11NO2S/c13-11-8-4-5-9-12(11)16(14,15)10-6-2-1-3-7-10/h1-9H,13H2
• InChIKey: JBCUKQQIWSWEOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzenesulfonyl)aniline
• IUPAC Traditional name: 2-(benzenesulfonyl)aniline
• Synonyms: 2-Aminophenyl phenyl sulfone; 2-(Phenylsulfonyl)aniline; 2-(Phenylsulphonyl)aniline; 2-Aminophenyl phenyl sulphone; 邻氨基二苯砜; 2-(苯磺酰基)苯胺

Database IDs

• CAS Number: 4273-98-7
• EC Number: 224-271-1
• MDL Number: MFCD00007706
• PubChem SID: 162079674; 24853475
• PubChem CID: 77956

CALCULATED PROPERTIES

• Acid pKa: 17.844162
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0991306
• LogD (pH = 7.4): 2.0991542
• Log P: 2.0991545
• Molar Refractivity: 64.2906 cm^3
• Polarizability: 25.525314 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-122°C; 120-122 °C(lit.)

Safety Information

• Storage Warning: Harmful/Irritant
• German water hazard class: 3

Product Information

• Purity: 97%
• Linear Formula: C6H5SO2C6H4NH2

DETAILS

Sigma Aldrich - 225045

Packaging
1 g in glass bottle