2,5-dichloro-N-(2-fluorophenyl)benzene-1-sulfonamide

• ChemBase ID: 299563
• Molecular Formular: C12H8Cl2FNO2S
• Molecular Mass: 320.1668232
• Monoisotopic Mass: 318.96368308
• SMILES: c1ccc(c(c1)NS(=O)(=O)c1cc(ccc1Cl)Cl)F
• Canonical SMILES: Clc1ccc(c(c1)S(=O)(=O)Nc1ccccc1F)Cl
• InChI: InChI=1S/C12H8Cl2FNO2S/c13-8-5-6-9(14)12(7-8)19(17,18)16-11-4-2-1-3-10(11)15/h1-7,16H
• InChIKey: FJGMWUXJTNEHJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-N-(2-fluorophenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 2,5-dichloro-N-(2-fluorophenyl)benzenesulfonamide
• Synonyms: 2,5-Dichloro-N-(2-fluorophenyl)benzenesulfonamide

Database IDs

• PubChem SID: 180685094
• PubChem CID: 692592

CALCULATED PROPERTIES

• Acid pKa: 7.9073358
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8101995
• LogD (pH = 7.4): 3.7092552
• Log P: 3.8117025
• Molar Refractivity: 72.7162 cm^3
• Polarizability: 28.771145 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%