2,4,6-trichlorophenyl 5-bromothiophene-2-sulfonate

• ChemBase ID: 44672
• Molecular Formular: C10H4BrCl3O3S2
• Molecular Mass: 422.52996
• Monoisotopic Mass: 419.78508103
• SMILES: S(=O)(=O)(c1sc(cc1)Br)Oc1c(cc(cc1Cl)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c(c(c1)Cl)OS(=O)(=O)c1ccc(s1)Br
• InChI: InChI=1S/C10H4BrCl3O3S2/c11-8-1-2-9(18-8)19(15,16)17-10-6(13)3-5(12)4-7(10)14/h1-4H
• InChIKey: VUTXQUTXCHDWHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trichlorophenyl 5-bromothiophene-2-sulfonate
• IUPAC Traditional name: 2,4,6-trichlorophenyl 5-bromothiophene-2-sulfonate
• Synonyms: 2,4,6-Trichlorophenyl 5-bromo-2-thiophenesulfonate

Database IDs

• MDL Number: MFCD12498726
• PubChem SID: 162049435
• PubChem CID: 45588438

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.8833923
• LogD (pH = 7.4): 5.8833923
• Log P: 5.8833923
• Molar Refractivity: 78.4032 cm^3
• Polarizability: 32.429245 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 54 - 56 °C; 54-56°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%