naphthalene-1,3,6-trisulfonate

• ChemBase ID: 3995
• Molecular Formular: C10H5O9S3---
• Molecular Mass: 365.3363
• Monoisotopic Mass: 364.90956974
• SMILES: c1(cc(cc2cc(ccc12)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)c1ccc2c(c1)cc(cc2S(=O)(=O)[O-])S(=O)(=O)[O-]
• InChI: InChI=1S/C10H8O9S3/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)/p-3
• InChIKey: ZPBSAMLXSQCSOX-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalene-1,3,6-trisulfonate
• IUPAC Traditional name: naphthalene trisulfonate
• Synonyms: Naphthalene Trisulfonate

Database IDs

• PubChem SID: 46506834; 160967430
• PubChem CID: 4437

CALCULATED PROPERTIES

JChem

• 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

ALOGPS 2.1

• Log P: -0.69
• LOG S: -3.07
• Solubility (Water): 3.56e-01 g/l

DETAILS

DrugBank - DB04409

Drug information: experimental