2,6-di-tert-butylnaphthalene-1,3-disulfonic acid

• ChemBase ID: 112160
• Molecular Formular: C18H24O6S2
• Molecular Mass: 400.50956
• Monoisotopic Mass: 400.10143049
• SMILES: CC(C)(C)c1cc2c(cc1)c(c(c(c2)S(=O)(=O)O)C(C)(C)C)S(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)c1cc2cc(ccc2c(c1C(C)(C)C)S(=O)(=O)O)C(C)(C)C
• InChI: InChI=1S/C18H24O6S2/c1-17(2,3)12-7-8-13-11(9-12)10-14(25(19,20)21)15(18(4,5)6)16(13)26(22,23)24/h7-10H,1-6H3,(H,19,20,21)(H,22,23,24)
• InChIKey: WMIYOAFVOQXLFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-di-tert-butylnaphthalene-1,3-disulfonic acid
• IUPAC Traditional name: 2,6-di-tert-butylnaphthalene-1,3-disulfonic acid
• Synonyms: 2,6-DI-tert-BUTYLNAPHTHALENE DISULFONIC ACID SODIUM SALT

Database IDs

• PubChem SID: 162106621
• PubChem CID: 20186382

CALCULATED PROPERTIES

• Acid pKa: -2.1021125
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.3381349
• LogD (pH = 7.4): -0.33814886
• Log P: 4.4146485
• Molar Refractivity: 101.085 cm^3
• Polarizability: 41.580433 Å^3
• Polar Surface Area: 108.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05222779

MP Biomedicals Rare Chemical collection