3-chlorobenzene-1-sulfonamide

• ChemBase ID: 18092
• Molecular Formular: C6H6ClNO2S
• Molecular Mass: 191.63534
• Monoisotopic Mass: 190.98077712
• SMILES: NS(=O)(=O)c1cc(ccc1)Cl
• Canonical SMILES: Clc1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C6H6ClNO2S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,(H2,8,9,10)
• InChIKey: WSYQJNPRQUFCGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chlorobenzene-1-sulfonamide
• IUPAC Traditional name: M-chlorobenzenesulfonamide
• Synonyms: 3-Chlorobenzenesulfonamide; 3-Chlorobenzenesulfonamide; 3-Chlorobenzenesulphonamide; 3-氯苯磺酰胺

Database IDs

• CAS Number: 17260-71-8
• MDL Number: MFCD00051976
• Beilstein Number: 2832245
• PubChem SID: 160981399
• PubChem CID: 519377

CALCULATED PROPERTIES

• Acid pKa: 9.52963
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1832854
• LogD (pH = 7.4): 1.1804782
• Log P: 1.1833212
• Molar Refractivity: 43.0207 cm^3
• Polarizability: 17.557838 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-145°C; 144-148°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false; 否

Product Information

• Purity: 97%; 98%