2-chloro-5-methanesulfonylaniline hydrochloride

• ChemBase ID: 230697
• Molecular Formular: C7H9Cl2NO2S
• Molecular Mass: 242.12286
• Monoisotopic Mass: 240.97310489
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)N)C.Cl
• Canonical SMILES: Clc1ccc(cc1N)S(=O)(=O)C.Cl
• InChI: InChI=1S/C7H8ClNO2S.ClH/c1-12(10,11)5-2-3-6(8)7(9)4-5;/h2-4H,9H2,1H3;1H
• InChIKey: HPONAGWMUKGXHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-methanesulfonylaniline hydrochloride
• IUPAC Traditional name: 2-chloro-5-methanesulfonylaniline hydrochloride
• Synonyms: 2-chloro-5-(methylsulfonyl)aniline hydrochloride

Database IDs

• MDL Number: MFCD08447122
• PubChem SID: 164286607
• PubChem CID: 43810376

CALCULATED PROPERTIES

• Acid pKa: 19.217733
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.58865887
• LogD (pH = 7.4): 0.5886729
• Log P: 0.58867306
• Molar Refractivity: 49.5668 cm^3
• Polarizability: 19.392555 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 74°C
• Hydrophobicity(logP): 0.823

Product Information

• Purity: 95%
• Salt Data: HCl