3-chloro-4-methanesulfonylaniline

• ChemBase ID: 22057
• Molecular Formular: C7H8ClNO2S
• Molecular Mass: 205.66192
• Monoisotopic Mass: 204.99642718
• SMILES: c1c(c(cc(c1)N)Cl)S(=O)(=O)C
• Canonical SMILES: Nc1ccc(c(c1)Cl)S(=O)(=O)C
• InChI: InChI=1S/C7H8ClNO2S/c1-12(10,11)7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3
• InChIKey: VBEZMRJLMPYKBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-methanesulfonylaniline
• IUPAC Traditional name: 3-chloro-4-methanesulfonylaniline
• Synonyms: 3-chloro-4-methanesulfonylaniline; 3-Chloro-4-methylsulfonylaniline; 3-Chloro-4-(methylsulphonyl)aniline

Database IDs

• CAS Number: 23153-12-0
• MDL Number: MFCD08692449
• PubChem SID: 160985364
• PubChem CID: 10845921

CALCULATED PROPERTIES

• Acid pKa: 19.67832
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.58864945
• LogD (pH = 7.4): 0.58867276
• Log P: 0.58867306
• Molar Refractivity: 49.5668 cm^3
• Polarizability: 19.409386 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-171°C; 193 - 195°C
• Hydrophobicity(logP): 0.823

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%