4-chloro-3-methanesulfonylaniline

• ChemBase ID: 285550
• Molecular Formular: C7H8ClNO2S
• Molecular Mass: 205.66192
• Monoisotopic Mass: 204.99642718
• SMILES: S(=O)(=O)(c1cc(N)ccc1Cl)C
• Canonical SMILES: Nc1ccc(c(c1)S(=O)(=O)C)Cl
• InChI: InChI=1S/C7H8ClNO2S/c1-12(10,11)7-4-5(9)2-3-6(7)8/h2-4H,9H2,1H3
• InChIKey: XOUAZKOAMYABSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-methanesulfonylaniline
• IUPAC Traditional name: 4-chloro-3-methanesulfonylaniline
• Synonyms: 4-chloro-3-methanesulfonylaniline

Database IDs

• MDL Number: MFCD21602551
• PubChem SID: 180671081
• PubChem CID: 68057033

CALCULATED PROPERTIES

• Acid pKa: 19.607935
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.58855695
• LogD (pH = 7.4): 0.5886716
• Log P: 0.58867306
• Molar Refractivity: 49.5668 cm^3
• Polarizability: 19.39943 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.823

Product Information

• Purity: 95%