sodium 4-[3-(4-hydroxy-3-methylphenyl)-1,1-dioxo-3H-2,1λ6-benzoxathiol-3-yl]-2-methylbenzen-1-olate

• ChemBase ID: 293199
• Molecular Formular: C21H17NaO5S
• Molecular Mass: 404.41145
• Monoisotopic Mass: 404.06943893
• SMILES: [O-]c1ccc(C2(c3ccc(O)c(C)c3)c3ccccc3S(=O)(=O)O2)cc1C.[Na+]
• Canonical SMILES: Cc1cc(ccc1[O-])C1(OS(=O)(=O)c2c1cccc2)c1ccc(c(c1)C)O.[Na+]
• InChI: InChI=1S/C21H18O5S.Na/c1-13-11-15(7-9-18(13)22)21(16-8-10-19(23)14(2)12-16)17-5-3-4-6-20(17)27(24,25)26-21;/h3-12,22-23H,1-2H3;/q;+1/p-1
• InChIKey: FMKJVYROEYMYFV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-[3-(4-hydroxy-3-methylphenyl)-1,1-dioxo-3H-2,1λ^6-benzoxathiol-3-yl]-2-methylbenzen-1-olate
• IUPAC Traditional name: sodium 4-[3-(4-hydroxy-3-methylphenyl)-1,1-dioxo-2,1λ^6-benzoxathiol-3-yl]-2-methylbenzenolate
• Synonyms: Sodium 4-(3-(4-hydroxy-3-methylphenyl)-1,1-dioxido-3H-benzo[c][1,2]oxathiol-3-yl)-2-methylphenolate

Database IDs

• CAS Number: 62625-29-0
• MDL Number: MFCD00001618
• PubChem SID: 180678730
• PubChem CID: 23692294

CALCULATED PROPERTIES

• Acid pKa: 9.5177355
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.1354933
• LogD (pH = 7.4): 5.1322474
• Log P: 5.135535
• Molar Refractivity: 114.7495 cm^3
• Polarizability: 39.90831 Å^3
• Polar Surface Area: 86.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%