sodium 9,10-dimethoxyanthracene-2-sulfonate hydrate

• ChemBase ID: 146705
• Molecular Formular: C16H15NaO6S
• Molecular Mass: 358.34147
• Monoisotopic Mass: 358.04870348
• SMILES: COc1c2ccccc2c(c2c1ccc(c2)S(=O)(=O)[O-])OC.O.[Na+]
• Canonical SMILES: COc1c2cc(ccc2c(c2c1cccc2)OC)S(=O)(=O)[O-].O.[Na+]
• InChI: InChI=1S/C16H14O5S.Na.H2O/c1-20-15-11-5-3-4-6-12(11)16(21-2)14-9-10(22(17,18)19)7-8-13(14)15;;/h3-9H,1-2H3,(H,17,18,19);;1H2/q;+1;/p-1
• InChIKey: NGXAGKVEVBJNRP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 9,10-dimethoxyanthracene-2-sulfonate hydrate
• IUPAC Traditional name: sodium 9,10-dimethoxyanthracene-2-sulfonate hydrate
• Synonyms: 9,10-Dimethoxy-2-anthracenesulfonic acid sodium salt monohydrate; 9,10-二甲氧基-2-蒽磺酸 钠盐 一水合物

Database IDs

• CAS Number: 207233-92-9
• MDL Number: MFCD00150645
• PubChem SID: 162240897; 24862115
• PubChem CID: 23676746

CALCULATED PROPERTIES

• Acid pKa: -1.6684363
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.44137168
• LogD (pH = 7.4): 0.4413648
• Log P: 2.8177636
• Molar Refractivity: 81.3856 cm^3
• Polarizability: 34.860054 Å^3
• Polar Surface Area: 75.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C16H13NaO5S · H2O

DETAILS

Sigma Aldrich - 359874

Packaging
250 mg in glass bottle