2-chloro-5-(methanesulfinylmethyl)aniline

• ChemBase ID: 276379
• Molecular Formular: C8H10ClNOS
• Molecular Mass: 203.6891
• Monoisotopic Mass: 203.01716263
• SMILES: c1(c(ccc(c1)CS(=O)C)Cl)N
• Canonical SMILES: CS(=O)Cc1ccc(c(c1)N)Cl
• InChI: InChI=1S/C8H10ClNOS/c1-12(11)5-6-2-3-7(9)8(10)4-6/h2-4H,5,10H2,1H3
• InChIKey: PAFVCKQHHQUIBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(methanesulfinylmethyl)aniline
• IUPAC Traditional name: 2-chloro-5-(methanesulfinylmethyl)aniline
• Synonyms: 2-chloro-5-(methanesulfinylmethyl)aniline

Database IDs

• MDL Number: MFCD14613630
• PubChem SID: 164332289
• PubChem CID: 54594164

CALCULATED PROPERTIES

• Acid pKa: 19.869274
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.24336892
• LogD (pH = 7.4): 0.24390852
• Log P: 0.24391541
• Molar Refractivity: 54.8154 cm^3
• Polarizability: 20.64482 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.156

Product Information

• Purity: 95%