(4-methanesulfonylphenyl)methanamine

• ChemBase ID: 264141
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: S(=O)(=O)(c1ccc(cc1)CN)C
• Canonical SMILES: NCc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C8H11NO2S/c1-12(10,11)8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3
• InChIKey: VMNXLLDFGVEBLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methanesulfonylphenyl)methanamine
• IUPAC Traditional name: (4-methanesulfonylphenyl)methanamine
• Synonyms: (4-methanesulfonylphenyl)methanamine; 4-(METHYLSULFONYL)BENZYLAMINE

Database IDs

• CAS Number: 4393-16-2
• MDL Number: MFCD06213173
• PubChem SID: 164320051
• PubChem CID: 57421

CALCULATED PROPERTIES

• Acid pKa: 19.698082
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.932365
• LogD (pH = 7.4): -1.5420142
• Log P: -0.060677204
• Molar Refractivity: 48.535 cm^3
• Polarizability: 19.66993 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): -0.547

Product Information

• Purity: 95%; 98%