sodium 2,6-di-tert-butylnaphthalene-1-sulfonate

• ChemBase ID: 798109
• Molecular Formular: C18H23NaO3S
• Molecular Mass: 342.42819
• Monoisotopic Mass: 342.12655988
• SMILES: c1cc2c(cc1C(C)(C)C)ccc(c2S(=O)(=O)[O-])C(C)(C)C.[Na+]
• Canonical SMILES: [O-]S(=O)(=O)c1c2ccc(cc2ccc1C(C)(C)C)C(C)(C)C.[Na+]
• InChI: InChI=1S/C18H24O3S.Na/c1-17(2,3)13-8-9-14-12(11-13)7-10-15(18(4,5)6)16(14)22(19,20)21;/h7-11H,1-6H3,(H,19,20,21);/q;+1/p-1
• InChIKey: XYEXKDCAGSHWSD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,6-di-tert-butylnaphthalene-1-sulfonate
• IUPAC Traditional name: sodium 2,6-di-tert-butylnaphthalene-1-sulfonate
• Synonyms: sodium 2,6-di-tert-butylNaphthalene-1-sulfonate

Database IDs

• CAS Number: 14992-59-7

CALCULATED PROPERTIES

• Acid pKa: -1.2050809
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8573632
• LogD (pH = 7.4): 2.8573432
• Log P: 5.2337418
• Molar Refractivity: 89.3408 cm^3
• Polarizability: 36.89977 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%