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

• ChemBase ID: 31760
• Molecular Formular: C9H14ClNO3S
• Molecular Mass: 251.73036
• Monoisotopic Mass: 251.03829199
• SMILES: S(=O)(=O)(c1ccc(cc1)OC)CCN.Cl
• Canonical SMILES: NCCS(=O)(=O)c1ccc(cc1)OC.Cl
• InChI: InChI=1S/C9H13NO3S.ClH/c1-13-8-2-4-9(5-3-8)14(11,12)7-6-10;/h2-5H,6-7,10H2,1H3;1H
• InChIKey: ZKPJPPQOYXJVJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxybenzenesulfonyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(4-methoxybenzenesulfonyl)ethanamine hydrochloride
• Synonyms: 2-(4-Methoxy-benzenesulfonyl)-ethylamine hydrochloride; 2-((4-methoxyphenyl)sulfonyl)ethanamine hydrochloride

Database IDs

• MDL Number: MFCD09907570
• PubChem SID: 160995067
• PubChem CID: 22693716

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.47545
• LogD (pH = 7.4): -0.79112434
• Log P: 0.011088502
• Molar Refractivity: 53.978 cm^3
• Polarizability: 22.2074 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 19.31404

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: HCl