4-(methoxymethyl)benzene-1-sulfonamide

• ChemBase ID: 245712
• Molecular Formular: C8H11NO3S
• Molecular Mass: 201.24284
• Monoisotopic Mass: 201.04596422
• SMILES: S(=O)(=O)(c1ccc(cc1)COC)N
• Canonical SMILES: COCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C8H11NO3S/c1-12-6-7-2-4-8(5-3-7)13(9,10)11/h2-5H,6H2,1H3,(H2,9,10,11)
• InChIKey: MRIGYPXUXUWBPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methoxymethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(methoxymethyl)benzenesulfonamide
• Synonyms: 4-(methoxymethyl)benzene-1-sulfonamide

Database IDs

• PubChem SID: 164301622
• PubChem CID: 57678654

CALCULATED PROPERTIES

• Acid pKa: 10.211794
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.45504585
• LogD (pH = 7.4): 0.45446035
• Log P: 0.45505333
• Molar Refractivity: 49.783 cm^3
• Polarizability: 20.007692 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.103

Product Information

• Purity: 95%