1-(2,4-dichlorophenyl)ethane-1-sulfonamide

• ChemBase ID: 246635
• Molecular Formular: C8H9Cl2NO2S
• Molecular Mass: 254.13356
• Monoisotopic Mass: 252.97310489
• SMILES: S(=O)(=O)(C(c1c(cc(cc1)Cl)Cl)C)N
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(S(=O)(=O)N)C
• InChI: InChI=1S/C8H9Cl2NO2S/c1-5(14(11,12)13)7-3-2-6(9)4-8(7)10/h2-5H,1H3,(H2,11,12,13)
• InChIKey: DFBGDQLLRDBKLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dichlorophenyl)ethane-1-sulfonamide
• IUPAC Traditional name: 1-(2,4-dichlorophenyl)ethanesulfonamide
• Synonyms: 1-(2,4-dichlorophenyl)ethane-1-sulfonamide

Database IDs

• MDL Number: MFCD16672024
• PubChem SID: 164302545
• PubChem CID: 62085284

CALCULATED PROPERTIES

• Acid pKa: 10.386703
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1182613
• LogD (pH = 7.4): 2.1178699
• Log P: 2.1182663
• Molar Refractivity: 56.9555 cm^3
• Polarizability: 23.181513 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 2.009

Product Information

• Purity: 95%