4-methoxybenzene-1-sulfonamide

• ChemBase ID: 29749
• Molecular Formular: C7H9NO3S
• Molecular Mass: 187.21626
• Monoisotopic Mass: 187.03031415
• SMILES: NS(=O)(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C7H9NO3S/c1-11-6-2-4-7(5-3-6)12(8,9)10/h2-5H,1H3,(H2,8,9,10)
• InChIKey: MSFQEZBRFPAFEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: P-methoxybenzenesulfonamide
• Synonyms: 4-Methoxybenzenesulfonamide; 4-Methoxybenzenesulfonamide; 4-Methoxybenzenesulphonamide; 4-methoxybenzene-1-sulfonamide; p-Anisolesulfonamide; 4-甲氧基苯磺酰胺

Database IDs

• CAS Number: 1129-26-6
• MDL Number: MFCD00025392
• Beilstein Number: 2047881
• PubChem SID: 24878782; 160993056
• PubChem CID: 70789

CALCULATED PROPERTIES

• Acid pKa: 10.505829
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.42160153
• LogD (pH = 7.4): 0.4213039
• Log P: 0.42160532
• Molar Refractivity: 44.6791 cm^3
• Polarizability: 18.1692 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-106°C; 110-114°C; 111 - 113°C; 111-115 °C(lit.)
• Hydrophobicity(logP): 0.549

Safety Information

• Storage Warning: IRRITANT
• RTECS: DB2900000
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: CH3OC6H4SO2NH2

DETAILS

Sigma Aldrich - 544655

Packaging
5 g in glass bottle