2-(methoxymethyl)benzene-1-sulfonamide

• ChemBase ID: 248308
• Molecular Formular: C8H11NO3S
• Molecular Mass: 201.24284
• Monoisotopic Mass: 201.04596422
• SMILES: S(=O)(=O)(c1c(COC)cccc1)N
• Canonical SMILES: COCc1ccccc1S(=O)(=O)N
• InChI: InChI=1S/C8H11NO3S/c1-12-6-7-4-2-3-5-8(7)13(9,10)11/h2-5H,6H2,1H3,(H2,9,10,11)
• InChIKey: YASPCNAHWOMHHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxymethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 2-(methoxymethyl)benzenesulfonamide
• Synonyms: 2-(methoxymethyl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD14680996
• PubChem SID: 164304218
• PubChem CID: 54498390

CALCULATED PROPERTIES

• Acid pKa: 9.985165
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.45504072
• LogD (pH = 7.4): 0.45405468
• Log P: 0.45505333
• Molar Refractivity: 49.783 cm^3
• Polarizability: 20.008196 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 0.103

Product Information

• Purity: 95%