2-amino-1-(4-methanesulfonylphenyl)ethan-1-one hydrochloride

• ChemBase ID: 40665
• Molecular Formular: C9H12ClNO3S
• Molecular Mass: 249.71448
• Monoisotopic Mass: 249.02264193
• SMILES: S(=O)(=O)(c1ccc(C(=O)CN)cc1)C.Cl
• Canonical SMILES: NCC(=O)c1ccc(cc1)S(=O)(=O)C.Cl
• InChI: InChI=1S/C9H11NO3S.ClH/c1-14(12,13)8-4-2-7(3-5-8)9(11)6-10;/h2-5H,6,10H2,1H3;1H
• InChIKey: JQZLJYCNKBOYGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-methanesulfonylphenyl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-(4-methanesulfonylphenyl)ethanone hydrochloride
• Synonyms: 2-Amino-1-[4-(methylsulfonyl)phenyl]-1-ethanone hydrochloride

Database IDs

• CAS Number: 102871-96-5
• MDL Number: MFCD05663787
• PubChem SID: 162045428
• PubChem CID: 2763581

CALCULATED PROPERTIES

• Acid pKa: 17.799831
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8953382
• LogD (pH = 7.4): -0.65657777
• Log P: -0.552928
• Molar Refractivity: 53.8241 cm^3
• Polarizability: 21.589796 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 300 °C; 300°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%