3-chloro-2-methanesulfonylaniline

• ChemBase ID: 281288
• Molecular Formular: C7H8ClNO2S
• Molecular Mass: 205.66192
• Monoisotopic Mass: 204.99642718
• SMILES: S(=O)(=O)(c1c(N)cccc1Cl)C
• Canonical SMILES: Nc1cccc(c1S(=O)(=O)C)Cl
• InChI: InChI=1S/C7H8ClNO2S/c1-12(10,11)7-5(8)3-2-4-6(7)9/h2-4H,9H2,1H3
• InChIKey: SNZQGOFQINOHGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-methanesulfonylaniline
• IUPAC Traditional name: 3-chloro-2-methanesulfonylaniline
• Synonyms: 3-chloro-2-methanesulfonylaniline

Database IDs

• MDL Number: MFCD09909512
• PubChem SID: 180666819
• PubChem CID: 24698315

CALCULATED PROPERTIES

• Acid pKa: 17.129442
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5886691
• LogD (pH = 7.4): 0.58867306
• Log P: 0.58867306
• Molar Refractivity: 49.5668 cm^3
• Polarizability: 19.41123 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 1.623

Product Information

• Purity: 95%