2-(benzenesulfonyl)ethan-1-amine

• ChemBase ID: 118746
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: S(=O)(=O)(CCN)c1ccccc1
• Canonical SMILES: NCCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C8H11NO2S/c9-6-7-12(10,11)8-4-2-1-3-5-8/h1-5H,6-7,9H2
• InChIKey: HEKKXNNVIAECAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzenesulfonyl)ethan-1-amine
• IUPAC Traditional name: 2-(benzenesulfonyl)ethanamine
• Synonyms: [2-(phenylsulfonyl)ethyl]amine hydrocloride; 2-(benzenesulfonyl)ethan-1-amine

Database IDs

• CAS Number: 38752-48-6
• MDL Number: MFCD01862554; MFCD03840163
• PubChem SID: 162102960
• PubChem CID: 3545497

CALCULATED PROPERTIES

• Acid pKa: 19.28694
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3177788
• LogD (pH = 7.4): -0.6334531
• Log P: 0.16875976
• Molar Refractivity: 47.5148 cm^3
• Polarizability: 19.674511 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.188
• Hydrophobicity(logP): 0.108

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl