[4-(ethanesulfonyl)phenyl]methanamine

• ChemBase ID: 247490
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: S(=O)(=O)(c1ccc(cc1)CN)CC
• Canonical SMILES: NCc1ccc(cc1)S(=O)(=O)CC
• InChI: InChI=1S/C9H13NO2S/c1-2-13(11,12)9-5-3-8(7-10)4-6-9/h3-6H,2,7,10H2,1H3
• InChIKey: SLAFBMBRXKFTDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(ethanesulfonyl)phenyl]methanamine
• IUPAC Traditional name: [4-(ethanesulfonyl)phenyl]methanamine
• Synonyms: [4-(ethanesulfonyl)phenyl]methanamine

Database IDs

• MDL Number: MFCD10032480
• PubChem SID: 164303400
• PubChem CID: 17966626

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4230387
• LogD (pH = 7.4): -1.0320204
• Log P: 0.44831997
• Molar Refractivity: 53.2006 cm^3
• Polarizability: 21.509024 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C
• Hydrophobicity(logP): -0.018

Product Information

• Purity: 95%