2-(benzenesulfonyl)acetamide

• ChemBase ID: 109606
• Molecular Formular: C8H9NO3S
• Molecular Mass: 199.22696
• Monoisotopic Mass: 199.03031415
• SMILES: NC(=O)CS(=O)(=O)c1ccccc1
• Canonical SMILES: NC(=O)CS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C8H9NO3S/c9-8(10)6-13(11,12)7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)
• InChIKey: LKYNWTGTRVZBPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzenesulfonyl)acetamide
• IUPAC Traditional name: 2-(benzenesulfonyl)acetamide
• Synonyms: PHENYLSULFONYLACETAMIDE; (Benzenesulfonyl)acetamide; (Phenylsulfonyl)acetamide; (苯磺酰基)乙酰胺

Database IDs

• CAS Number: 35008-50-5
• MDL Number: MFCD00041320
• Beilstein Number: 2101624
• PubChem SID: 162095311
• PubChem CID: 1810305

CALCULATED PROPERTIES

• Acid pKa: 9.312132
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.058904134
• LogD (pH = 7.4): -0.06411454
• Log P: -0.058837295
• Molar Refractivity: 47.7194 cm^3
• Polarizability: 19.40524 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-158°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98+%

DETAILS

MP Biomedicals - 05211798

MP Biomedicals Rare Chemical collection