2-(4-chlorobenzenesulfonyl)ethan-1-amine hydrochloride

• ChemBase ID: 55136
• Molecular Formular: C8H11Cl2NO2S
• Molecular Mass: 256.14944
• Monoisotopic Mass: 254.98875496
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)CCN.Cl
• Canonical SMILES: NCCS(=O)(=O)c1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C8H10ClNO2S.ClH/c9-7-1-3-8(4-2-7)13(11,12)6-5-10;/h1-4H,5-6,10H2;1H
• InChIKey: DMFNQQKPMRHTIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorobenzenesulfonyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(4-chlorobenzenesulfonyl)ethanamine hydrochloride
• Synonyms: {2-[(4-Chlorophenyl)sulfonyl]ethyl}amine hydrochloride; 2-(4-Chlorobenzenesulphonyl)ethylamine hydrochloride; 2-[(4-chlorobenzene)sulfonyl]ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD03840166
• PubChem SID: 162059899
• PubChem CID: 13655036

CALCULATED PROPERTIES

• Acid pKa: 19.286388
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7137341
• LogD (pH = 7.4): -0.029408384
• Log P: 0.77280444
• Molar Refractivity: 52.3196 cm^3
• Polarizability: 21.583248 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 0.947

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%