naphthalene-1,3,5-trisulfonic acid

• ChemBase ID: 287401
• Molecular Formular: C10H8O9S3
• Molecular Mass: 368.36012
• Monoisotopic Mass: 367.93304484
• SMILES: O=S(=O)(c1c2cccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)c1)O
• Canonical SMILES: OS(=O)(=O)c1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O
• InChI: InChI=1S/C10H8O9S3/c11-20(12,13)6-4-8-7(10(5-6)22(17,18)19)2-1-3-9(8)21(14,15)16/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)
• InChIKey: INMHJULHWVWVFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalene-1,3,5-trisulfonic acid
• IUPAC Traditional name: naphthalene-1,3,5-trisulfonic acid
• Synonyms: Naphthalene-1,3,5-trisulfonic acid; Naphthalene-1,3,5-trisulphonic acid

Database IDs

• CAS Number: 6654-64-4
• MDL Number: MFCD03265508
• PubChem SID: 180672932
• PubChem CID: 81165

CALCULATED PROPERTIES

• Acid pKa: -3.2533278
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -6.6237507
• LogD (pH = 7.4): -6.6237535
• Log P: 0.50544274
• Molar Refractivity: 74.3757 cm^3
• Polarizability: 31.896204 Å^3
• Polar Surface Area: 163.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%