N-(2-chloro-4-iodophenyl)-4-methoxybenzene-1-sulfonamide

• ChemBase ID: 299664
• Molecular Formular: C13H11ClINO3S
• Molecular Mass: 423.65381
• Monoisotopic Mass: 422.9192899
• SMILES: Clc1c(ccc(c1)I)NS(=O)(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1Cl)I
• InChI: InChI=1S/C13H11ClINO3S/c1-19-10-3-5-11(6-4-10)20(17,18)16-13-7-2-9(15)8-12(13)14/h2-8,16H,1H3
• InChIKey: VFJXETHVGXWMIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-4-iodophenyl)-4-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: N-(2-chloro-4-iodophenyl)-4-methoxybenzenesulfonamide
• Synonyms: N-(2-Chloro-4-iodophenyl)-4-methoxybenzenesulfonamide

Database IDs

• PubChem SID: 180685195
• PubChem CID: 39875445

CALCULATED PROPERTIES

• Acid pKa: 9.094028
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.836131
• LogD (pH = 7.4): 3.8285322
• Log P: 3.836229
• Molar Refractivity: 87.5207 cm^3
• Polarizability: 34.851826 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Light Sensitive
• 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%