3,5-dichlorobenzene-1-sulfonamide

• ChemBase ID: 73973
• Molecular Formular: C6H5Cl2NO2S
• Molecular Mass: 226.0804
• Monoisotopic Mass: 224.94180477
• SMILES: Clc1cc(cc(c1)Cl)S(=O)(=O)N
• Canonical SMILES: Clc1cc(cc(c1)Cl)S(=O)(=O)N
• InChI: InChI=1S/C6H5Cl2NO2S/c7-4-1-5(8)3-6(2-4)12(9,10)11/h1-3H,(H2,9,10,11)
• InChIKey: AHNOVNYOUPQVRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichlorobenzene-1-sulfonamide
• IUPAC Traditional name: 3,5-dichlorobenzenesulfonamide
• Synonyms: 3,5-dichlorobenzene-1-sulfonamide; 3,5-Dichlorobenzenesulfonamide; 3,5-Dichlorobenzenesulphonamide 95+%; 3,5-DichlorobenzenesulfonaMide; 3,5-二氯苯磺酰胺

Database IDs

• CAS Number: 19797-32-1
• MDL Number: MFCD00117161
• PubChem SID: 162038892; 24880116
• PubChem CID: 705607

CALCULATED PROPERTIES

• Acid pKa: 8.828753
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7871855
• LogD (pH = 7.4): 1.7733196
• Log P: 1.7873659
• Molar Refractivity: 47.8255 cm^3
• Polarizability: 19.523285 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C; 161-165 °C(lit.); 161-165°C
• Hydrophobicity(logP): 2.064

Safety Information

• Storage Warning: Harmful/Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%
• Linear Formula: C6H3Cl2SO2NH2

DETAILS

Sigma Aldrich - 563617

Packaging
1 g in glass bottle