2-[(benzenesulfonyl)methyl]aniline

• ChemBase ID: 272313
• Molecular Formular: C13H13NO2S
• Molecular Mass: 247.31282
• Monoisotopic Mass: 247.06669966
• SMILES: S(=O)(=O)(Cc1c(N)cccc1)c1ccccc1
• Canonical SMILES: Nc1ccccc1CS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C13H13NO2S/c14-13-9-5-4-6-11(13)10-17(15,16)12-7-2-1-3-8-12/h1-9H,10,14H2
• InChIKey: SYUUHJVWQMFSRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(benzenesulfonyl)methyl]aniline
• IUPAC Traditional name: 2-[(benzenesulfonyl)methyl]aniline
• Synonyms: 2-[(benzenesulfonyl)methyl]aniline

Database IDs

• MDL Number: MFCD11200961
• PubChem SID: 164328223
• PubChem CID: 10890235

CALCULATED PROPERTIES

• Acid pKa: 17.645618
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.858634
• LogD (pH = 7.4): 1.8612572
• Log P: 1.8612907
• Molar Refractivity: 69.2916 cm^3
• Polarizability: 27.034573 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 0.792

Product Information

• Purity: 95%