disodium 3-isothiocyanatonaphthalene-1,5-disulfonate

• ChemBase ID: 103337
• Molecular Formular: C11H5NNa2O6S3
• Molecular Mass: 389.33504
• Monoisotopic Mass: 388.90743845
• SMILES: [Na+].[Na+].[O-]S(=O)(=O)c1cccc2c(cc(cc12)N=C=S)S(=O)(=O)[O-]
• Canonical SMILES: S=C=Nc1cc2c(c(c1)S(=O)(=O)[O-])cccc2S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C11H7NO6S3.2Na/c13-20(14,15)10-3-1-2-8-9(10)4-7(12-6-19)5-11(8)21(16,17)18;;/h1-5H,(H,13,14,15)(H,16,17,18);;/q;2*+1/p-2
• InChIKey: JEKJEAKKEDOKSR-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 3-isothiocyanatonaphthalene-1,5-disulfonate
• IUPAC Traditional name: dipotassium 3-isothiocyanatonaphthalene-1,5-disulfonate
• Synonyms: Braunitzer Reagent III; 3-ISOTHIOCYANO-1,5-NAPHTHALENE DISULFONIC ACID

Database IDs

• CAS Number: 35888-63-2
• PubChem SID: 162090855
• PubChem CID: 118885

CALCULATED PROPERTIES

• Acid pKa: -3.0643551
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -2.406176
• LogD (pH = 7.4): -2.406433
• Log P: 0.027681211
• Molar Refractivity: 78.5727 cm^3
• Polarizability: 32.57685 Å^3
• Polar Surface Area: 126.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02151372

Disodium Salt
Used in automated degradation procedures to modify tryptic peptides.