3-phenylmethanesulfonylpropan-1-amine

• ChemBase ID: 257271
• Molecular Formular: C10H15NO2S
• Molecular Mass: 213.2966
• Monoisotopic Mass: 213.08234973
• SMILES: S(=O)(=O)(Cc1ccccc1)CCCN
• Canonical SMILES: NCCCS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C10H15NO2S/c11-7-4-8-14(12,13)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9,11H2
• InChIKey: SWVQQXJXLQSITA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylmethanesulfonylpropan-1-amine
• IUPAC Traditional name: 3-phenylmethanesulfonylpropan-1-amine
• Synonyms: 3-(benzylsulfonyl)propan-1-amine

Database IDs

• MDL Number: MFCD09942626
• PubChem SID: 164313181
• PubChem CID: 24703399

CALCULATED PROPERTIES

• Acid pKa: 19.34502
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9830592
• LogD (pH = 7.4): -1.9460838
• Log P: -0.009144261
• Molar Refractivity: 57.7948 cm^3
• Polarizability: 23.388475 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 0.335

Product Information

• Purity: 95%