trisodium hydrate naphthalene-1,3,6-trisulfonate

• ChemBase ID: 148049
• Molecular Formular: C10H7Na3O10S3
• Molecular Mass: 452.32089
• Monoisotopic Mass: 451.88944227
• SMILES: c1cc2c(cc1S(=O)(=O)[O-])cc(cc2S(=O)(=O)[O-])S(=O)(=O)[O-].O.[Na+].[Na+].[Na+]
• Canonical SMILES: [O-]S(=O)(=O)c1ccc2c(c1)cc(cc2S(=O)(=O)[O-])S(=O)(=O)[O-].O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C10H8O9S3.3Na.H2O/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);;;;1H2/q;3*+1;/p-3
• InChIKey: XJQMXRPUYORHKQ-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium hydrate naphthalene-1,3,6-trisulfonate
• IUPAC Traditional name: trisodium hydrate naphthalene trisulfonate
• Synonyms: 1,3,(6,7)-Naphthalenetrisulfonic acid trisodium salt hydrate; Sodium naphthalene-1,3,6-trisulfonate hydrate; Naphthalene-1,3,6-trisulfonic acid trisodium salt hydrate; 1,3,(6,7)-萘三磺酸 三钠盐 水合物; 萘-1,3,6-三磺酸三钠盐水合物

Database IDs

• CAS Number: 123409-01-8
• EC Number: 225-962-0
• MDL Number: MFCD00149263
• PubChem SID: 162242228; 24858813
• PubChem CID: 16211983

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

Physical Property

• Apperance: Powder

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%
• Linear Formula: C10H5(SO3Na)3 · xH2O

DETAILS

Sigma Aldrich - 310743

Packaging
1 kg in glass bottle
250 g in glass bottle