2,4-dichloro-6-methylbenzene-1-sulfonamide

• ChemBase ID: 73987
• Molecular Formular: C7H7Cl2NO2S
• Molecular Mass: 240.10698
• Monoisotopic Mass: 238.95745483
• SMILES: S(=O)(=O)(c1c(cc(cc1C)Cl)Cl)N
• Canonical SMILES: Clc1cc(C)c(c(c1)Cl)S(=O)(=O)N
• InChI: InChI=1S/C7H7Cl2NO2S/c1-4-2-5(8)3-6(9)7(4)13(10,11)12/h2-3H,1H3,(H2,10,11,12)
• InChIKey: AQMLWLYDGGDVTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 2,4-dichloro-6-methylbenzenesulfonamide
• Synonyms: 2,4-dichloro-6-methylbenzenesulfonamide; 2,4-Dichloro-6-methylbenzenesulphonamide

Database IDs

• CAS Number: 568577-80-0
• MDL Number: MFCD01313710
• PubChem SID: 162038906
• PubChem CID: 2736011

CALCULATED PROPERTIES

• Acid pKa: 8.806075
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3005972
• LogD (pH = 7.4): 2.286004
• Log P: 2.3007872
• Molar Refractivity: 52.8667 cm^3
• Polarizability: 21.294712 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-180°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: TECH