trisodium naphthalene-1,3,6-trisulfonate

• ChemBase ID: 110299
• Molecular Formular: C10H5Na3O9S3
• Molecular Mass: 434.30561
• Monoisotopic Mass: 433.87887758
• SMILES: [Na+].[Na+].[Na+].[O-]S(=O)(=O)c1ccc2c(c1)cc(cc2S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)c1ccc2c(c1)cc(cc2S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C10H8O9S3.3Na/c11-20(12,13)7-1-2-9-6(3-7)4-8(21(14,15)16)5-10(9)22(17,18)19;;;/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19);;;/q;3*+1/p-3
• InChIKey: NJPKYOIXTSGVAN-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium naphthalene-1,3,6-trisulfonate
• IUPAC Traditional name: tripotassium @naphthalene trisulfonate; trisodium naphthalene trisulfonate
• Synonyms: NAPHTHALENE-1,3,6-TRISULFONIC ACID SODIUM SALT TECHNICAL GRADE; trisodium 1,3,6-Naphthalenetrisulfonate

Database IDs

• CAS Number: 5182-30-9
• EC Number: 225-962-0
• PubChem SID: 162095821
• PubChem CID: 78855

CALCULATED PROPERTIES

• Acid pKa: -3.2739697
• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): -6.6237507
• LogD (pH = 7.4): -6.6237535
• Log P: 0.50544274
• Molar Refractivity: 71.0106 cm^3
• Polarizability: 31.592346 Å^3
• Polar Surface Area: 171.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%
• Grade: TECHNICAL