2,2-dichloro-N-[1,3-dihydroxy-1-(4-methanesulfonylphenyl)propan-2-yl]acetamide

• ChemBase ID: 104697
• Molecular Formular: C12H15Cl2NO5S
• Molecular Mass: 356.2222
• Monoisotopic Mass: 355.00479895
• SMILES: CS(=O)(=O)c1ccc(cc1)C(O)C(CO)NC(=O)C(Cl)Cl
• Canonical SMILES: OCC(C(c1ccc(cc1)S(=O)(=O)C)O)NC(=O)C(Cl)Cl
• InChI: InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)
• InChIKey: OTVAEFIXJLOWRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichloro-N-[1,3-dihydroxy-1-(4-methanesulfonylphenyl)propan-2-yl]acetamide
• IUPAC Traditional name: P-methylsulfonylamphenicol
• Synonyms: D-threo-2,2-dichloro-N-[ β-hydroxy-α-(hydroxymethyl)-p-(methyl-sulfonyl)phenethyl]-acetamide; THIAMPHENICOL

Database IDs

• CAS Number: 15318-45-3
• EC Number: 239-355-3
• PubChem SID: 162093033
• PubChem CID: 5433

CALCULATED PROPERTIES

• Acid pKa: 7.6499147
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.22368595
• LogD (pH = 7.4): -0.38777936
• Log P: -0.22097217
• Molar Refractivity: 79.8796 cm^3
• Polarizability: 31.870874 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: AB6680000

DETAILS

MP Biomedicals - 02156846

Crystalline