4-(methanesulfonylmethyl)aniline

• ChemBase ID: 265562
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: S(=O)(=O)(Cc1ccc(N)cc1)C
• Canonical SMILES: Nc1ccc(cc1)CS(=O)(=O)C
• InChI: InChI=1S/C8H11NO2S/c1-12(10,11)6-7-2-4-8(9)5-3-7/h2-5H,6,9H2,1H3
• InChIKey: HUBANRZFRGDOJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methanesulfonylmethyl)aniline
• IUPAC Traditional name: 4-(methanesulfonylmethyl)aniline
• Synonyms: 4-(methanesulfonylmethyl)aniline; 4-[(methylsulfonyl)methyl]aniline

Database IDs

• CAS Number: 24176-70-3
• MDL Number: MFCD11846977
• PubChem SID: 164321472
• PubChem CID: 12843964

CALCULATED PROPERTIES

• Acid pKa: 19.861588
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27134812
• LogD (pH = 7.4): -0.25346822
• Log P: -0.25323537
• Molar Refractivity: 49.763 cm^3
• Polarizability: 19.329027 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): -0.957

Product Information

• Purity: 95%