sodium (phenyloxo-λ6-disulfanyl)olate

• ChemBase ID: 145625
• Molecular Formular: C6H5NaO2S2
• Molecular Mass: 196.22247
• Monoisotopic Mass: 195.96286568
• SMILES: c1ccc(cc1)S(=O)(=S)[O-].[Na+]
• Canonical SMILES: [O-]S(=S)(=O)c1ccccc1.[Na+]
• InChI: InChI=1S/C6H6O2S2.Na/c7-10(8,9)6-4-2-1-3-5-6;/h1-5H,(H,7,8,9);/q;+1/p-1
• InChIKey: BZHOWMPPNDKQSQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (phenyloxo-λ^6-disulfanyl)olate
• IUPAC Traditional name: sodium phenyloxo-λ^6-disulfanylolate
• Synonyms: Benzenethionosulfonic acid sodium salt; 硫代苯磺酸 钠盐

Database IDs

• CAS Number: 1887-29-2
• EC Number: 217-558-8
• MDL Number: MFCD00145297
• PubChem SID: 24864056; 162239830
• PubChem CID: 4192832

CALCULATED PROPERTIES

• Acid pKa: 11.626761
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0440218
• LogD (pH = 7.4): 2.0439966
• Log P: 2.044022
• Molar Refractivity: 43.5497 cm^3
• Polarizability: 18.183514 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 275 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 85%
• Grade: technical grade
• Linear Formula: C6H5S(=S)(=O)ONa

DETAILS

Sigma Aldrich - 385891

Packaging
25 g in glass bottle