potassium 2,4,5-trichlorobenzene-1-sulfonate

• ChemBase ID: 112149
• Molecular Formular: C6H2Cl3KO3S
• Molecular Mass: 299.60058
• Monoisotopic Mass: 297.84272964
• SMILES: [K+].[O-]S(=O)(=O)c1c(Cl)cc(Cl)c(Cl)c1
• Canonical SMILES: Clc1cc(c(cc1Cl)Cl)S(=O)(=O)[O-].[K+]
• InChI: InChI=1S/C6H3Cl3O3S.K/c7-3-1-5(9)6(2-4(3)8)13(10,11)12;/h1-2H,(H,10,11,12);/q;+1/p-1
• InChIKey: DRPLRPSXUUSFOB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2,4,5-trichlorobenzene-1-sulfonate
• IUPAC Traditional name: potassium ion 2,4,5-trichlorobenzenesulfonate; potassium 2,4,5-trichlorobenzenesulfonate
• Synonyms: 2,4,5-TRICHLOROBENZENESULFONIC ACID POTASSIUM SALT; 2,4,5-Trichlorobenzenesulfonic acid potassium salt; 2,4,5-三氯苯磺酸钾盐

Database IDs

• CAS Number: 62625-17-6
• EC Number: 263-649-0
• MDL Number: MFCD00024894
• PubChem SID: 162097453
• PubChem CID: 23692292

CALCULATED PROPERTIES

• Acid pKa: -3.613466
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.58988786
• LogD (pH = 7.4): 0.5898878
• Log P: 2.9662867
• Molar Refractivity: 49.9732 cm^3
• Polarizability: 20.810316 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-37; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05222741

MP Biomedicals Rare Chemical collection