5-(acetamidomethyl)-2-methoxybenzene-1-sulfonyl chloride

• ChemBase ID: 259439
• Molecular Formular: C10H12ClNO4S
• Molecular Mass: 277.72458
• Monoisotopic Mass: 277.01755655
• SMILES: S(=O)(=O)(c1c(ccc(c1)CNC(=O)C)OC)Cl
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)Cl)CNC(=O)C
• InChI: InChI=1S/C10H12ClNO4S/c1-7(13)12-6-8-3-4-9(16-2)10(5-8)17(11,14)15/h3-5H,6H2,1-2H3,(H,12,13)
• InChIKey: GEQTWTGHANYCRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(acetamidomethyl)-2-methoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 5-(acetamidomethyl)-2-methoxybenzenesulfonyl chloride
• Synonyms: 5-(acetamidomethyl)-2-methoxybenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD09049329
• PubChem SID: 164315349
• PubChem CID: 16776877

CALCULATED PROPERTIES

• Acid pKa: 13.630725
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.70649254
• LogD (pH = 7.4): 0.70649236
• Log P: 0.7064926
• Molar Refractivity: 64.6326 cm^3
• Polarizability: 25.7319 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): -1.103

Product Information

• Purity: 95%