4-[(E)-2-(4-{[2-(methanesulfonylsulfanyl)ethyl]sulfamoyl}phenyl)diazen-1-yl]-N,N-dimethylaniline

• ChemBase ID: 165345
• Molecular Formular: C17H22N4O4S3
• Molecular Mass: 442.57598
• Monoisotopic Mass: 442.0803182
• SMILES: c1(ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)NCCSS(=O)(=O)C)N(C)C
• Canonical SMILES: CN(c1ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)NCCSS(=O)(=O)C)C
• InChI: InChI=1S/C17H22N4O4S3/c1-21(2)16-8-4-14(5-9-16)19-20-15-6-10-17(11-7-15)28(24,25)18-12-13-26-27(3,22)23/h4-11,18H,12-13H2,1-3H3/b20-19+
• InChIKey: URGLPBPCBBYYPB-FMQUCBEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(E)-2-(4-{[2-(methanesulfonylsulfanyl)ethyl]sulfamoyl}phenyl)diazen-1-yl]-N,N-dimethylaniline
• IUPAC Traditional name: 4-[(E)-2-(4-{[2-(methanesulfonylsulfanyl)ethyl]sulfamoyl}phenyl)diazen-1-yl]-N,N-dimethylaniline
• Synonyms: Dabsylaminoethyl Methanethiosulfonate

Database IDs

• CAS Number: 887354-19-0
• PubChem SID: 162259478
• PubChem CID: 3266790

CALCULATED PROPERTIES

• Acid pKa: 9.9750805
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.8239663
• LogD (pH = 7.4): 2.8281069
• Log P: 2.829195
• Molar Refractivity: 117.5143 cm^3
• Polarizability: 44.54486 Å^3
• Polar Surface Area: 108.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; DMSO
• Apperance: Red Needles
• Melting Point: 151-153°C

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer

DETAILS

Toronto Research Chemicals - D100100

A fluorescent sulfhydryl active reagent.