2,4,6-trichlorophenyl butane-1-sulfonate

• ChemBase ID: 44681
• Molecular Formular: C10H11Cl3O3S
• Molecular Mass: 317.61654
• Monoisotopic Mass: 315.94944825
• SMILES: S(=O)(=O)(Oc1c(cc(cc1Cl)Cl)Cl)CCCC
• Canonical SMILES: CCCCS(=O)(=O)Oc1c(Cl)cc(cc1Cl)Cl
• InChI: InChI=1S/C10H11Cl3O3S/c1-2-3-4-17(14,15)16-10-8(12)5-7(11)6-9(10)13/h5-6H,2-4H2,1H3
• InChIKey: NYRTYBNKNVRXED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trichlorophenyl butane-1-sulfonate
• IUPAC Traditional name: 2,4,6-trichlorophenyl butane-1-sulfonate
• Synonyms: 2,4,6-Trichlorophenyl 1-butanesulfonate

Database IDs

• MDL Number: MFCD12498734
• PubChem SID: 162049444
• PubChem CID: 45588447

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.363768
• LogD (pH = 7.4): 4.363768
• Log P: 4.363768
• Molar Refractivity: 69.2032 cm^3
• Polarizability: 28.391972 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%