2-methoxy-5-[(3,3,3-2H3)propanoyl]benzene-1-sulfonamide

• ChemBase ID: 173164
• Molecular Formular: C10H13NO4S
• Molecular Mass: 243.27952
• Monoisotopic Mass: 243.0565289
• SMILES: c1c(c(ccc1C(=O)CC)OC)S(=O)(=O)N
• Canonical SMILES: CCC(=O)c1ccc(c(c1)S(=O)(=O)N)OC
• InChI: InChI=1S/C10H13NO4S/c1-3-8(12)7-4-5-9(15-2)10(6-7)16(11,13)14/h4-6H,3H2,1-2H3,(H2,11,13,14)
• InChIKey: DOAQSGORRRZSPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-[(3,3,3-^2H₃)propanoyl]benzene-1-sulfonamide
• IUPAC Traditional name: 2-methoxy-5-[(3,3,3-^2H₃)propanoyl]benzenesulfonamide
• Synonyms: 2-Methoxy-5-(1-oxopropyl)benzenesulfonamide-d3; 1-(4'-Methoxy-3'-sulfonamidophenyl)-1-propanone-methyl-d3

Database IDs

• CAS Number: 1189482-14-1
• PubChem SID: 164229074
• PubChem CID: 45039730

CALCULATED PROPERTIES

• Acid pKa: 9.446646
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6797452
• LogD (pH = 7.4): 0.67635006
• Log P: 0.6797887
• Molar Refractivity: 59.7088 cm^3
• Polarizability: 23.76382 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Brown Solid
• Melting Point: 150-152°C