5-chloro-2-methoxy-4-methylbenzene-1-sulfonamide

• ChemBase ID: 18899
• Molecular Formular: C8H10ClNO3S
• Molecular Mass: 235.6879
• Monoisotopic Mass: 235.00699187
• SMILES: c1(c(cc(c(c1)S(=O)(=O)N)OC)C)Cl
• Canonical SMILES: COc1cc(C)c(cc1S(=O)(=O)N)Cl
• InChI: InChI=1S/C8H10ClNO3S/c1-5-3-7(13-2)8(4-6(5)9)14(10,11)12/h3-4H,1-2H3,(H2,10,11,12)
• InChIKey: VQHIRMCXZNAVRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methoxy-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 5-chloro-2-methoxy-4-methylbenzenesulfonamide
• Synonyms: 5-Chloro-2-methoxy-p-toluenesulfonamide; 5-Chloro-2-methoxy-4-methylbenzenesulfonamide; 5-Chloro-2-methoxy-4-methylbenzenesulfonamide; 5-氯-2-甲氧基-4-甲苯磺酰胺

Database IDs

• CAS Number: 199590-75-5
• MDL Number: MFCD08445708
• PubChem SID: 160982206
• PubChem CID: 22467213

CALCULATED PROPERTIES

• Acid pKa: 9.231969
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.539
• LogD (pH = 7.4): 1.533452
• Log P: 1.5390714
• Molar Refractivity: 54.5251 cm^3
• Polarizability: 21.860826 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169-171°C; 173-175°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%