2,4,6-trichlorophenyl naphthalene-2-sulfonate

• ChemBase ID: 44678
• Molecular Formular: C16H9Cl3O3S
• Molecular Mass: 387.66486
• Monoisotopic Mass: 385.93379819
• SMILES: S(=O)(=O)(Oc1c(cc(cc1Cl)Cl)Cl)c1cc2c(cc1)cccc2
• Canonical SMILES: Clc1cc(Cl)c(c(c1)Cl)OS(=O)(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C16H9Cl3O3S/c17-12-8-14(18)16(15(19)9-12)22-23(20,21)13-6-5-10-3-1-2-4-11(10)7-13/h1-9H
• InChIKey: WPYFRQNDGSAIBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trichlorophenyl naphthalene-2-sulfonate
• IUPAC Traditional name: 2,4,6-trichlorophenyl naphthalene-2-sulfonate
• Synonyms: 2,4,6-Trichlorophenyl 2-naphthalenesulfonate

Database IDs

• MDL Number: MFCD12498731
• PubChem SID: 162049441
• PubChem CID: 45588444

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.9916825
• LogD (pH = 7.4): 5.9916825
• Log P: 5.9916825
• Molar Refractivity: 91.805 cm^3
• Polarizability: 37.9155 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 128 - 130 °C; 128-130°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%