disodium 5-isothiocyanato-2-[2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]benzene-1-sulfonate hydrate

• ChemBase ID: 137717
• Molecular Formular: C16H10N2Na2O7S4
• Molecular Mass: 516.49934
• Monoisotopic Mass: 515.91662323
• SMILES: c1cc(c(cc1N=C=S)S(=O)(=O)[O-])/C=C/c1ccc(cc1S(=O)(=O)[O-])N=C=S.O.[Na+].[Na+]
• Canonical SMILES: S=C=Nc1ccc(c(c1)S(=O)(=O)[O-])/C=C/c1ccc(cc1S(=O)(=O)[O-])N=C=S.O.[Na+].[Na+]
• InChI: InChI=1S/C16H10N2O6S4.2Na.H2O/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24;;;/h1-8H,(H,19,20,21)(H,22,23,24);;;1H2/q;2*+1;/p-2
• InChIKey: ADLZNNLHYLRUDW-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 5-isothiocyanato-2-[2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]benzene-1-sulfonate hydrate
• IUPAC Traditional name: disodium 5-isothiocyanato-2-[2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]benzenesulfonate hydrate
• Synonyms: 4,4′-Diisothiocyanato-2,2′-stilbenedisulfonic acid disodium salt hydrate

Database IDs

• CAS Number: 207233-90-7
• MDL Number: MFCD00149576
• PubChem SID: 162231978
• PubChem CID: 71310072

CALCULATED PROPERTIES

• Acid pKa: -3.2065167
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -0.033479445
• LogD (pH = 7.4): -0.034237184
• Log P: 4.3289485
• Molar Refractivity: 114.6402 cm^3
• Polarizability: 43.931026 Å^3
• Polar Surface Area: 139.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 36/37/38-42
• Safety Statements: 22-26
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H319-H334-H335
• GHS Precautionary statements: P261-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥80% (elemental analysis)
• Grade: technical grade
• Linear Formula: SCNC6H3(SO3Na)CH=CHC6H3(NCS)SO3Na·xH2O

DETAILS

Sigma Aldrich - 285617

Frequently Asked Questions
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Packaging
100 mg in glass bottle