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

• ChemBase ID: 122655
• Molecular Formular: C15H18ClNO3S
• Molecular Mass: 327.82632
• Monoisotopic Mass: 327.06959212
• SMILES: S(=O)(=O)(C(c1ccccc1)CN)c1ccc(cc1)OC.Cl
• Canonical SMILES: NCC(S(=O)(=O)c1ccc(cc1)OC)c1ccccc1.Cl
• InChI: InChI=1S/C15H17NO3S.ClH/c1-19-13-7-9-14(10-8-13)20(17,18)15(11-16)12-5-3-2-4-6-12;/h2-10,15H,11,16H2,1H3;1H
• InChIKey: FUVREULBFMZGHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxybenzenesulfonyl)-2-phenylethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(4-methoxybenzenesulfonyl)-2-phenylethanamine hydrochloride
• Synonyms: 2-((4-methoxyphenyl)sulfonyl)-2-phenylethanamine hydrochloride

Database IDs

• PubChem SID: 162217008
• PubChem CID: 22694243

CALCULATED PROPERTIES

• Acid pKa: 17.775219
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3588512
• LogD (pH = 7.4): 1.333649
• Log P: 1.9475179
• Molar Refractivity: 78.3846 cm^3
• Polarizability: 31.778522 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl