5-hydroxy-6-(λ5-diazynylidene)-5,6-dihydronaphthalene-1-sulfonyl chloride

• ChemBase ID: 798156
• Molecular Formular: C10H7ClN2O3S
• Molecular Mass: 270.69218
• Monoisotopic Mass: 269.98659077
• SMILES: c1cc2c(c(c1)S(=O)(=O)Cl)C=CC(=[N+]=[N-])C2O
• Canonical SMILES: OC1c2cccc(c2C=CC1=[N+]=[N-])S(=O)(=O)Cl
• InChI: InChI=1S/C10H7ClN2O3S/c11-17(15,16)9-3-1-2-7-6(9)4-5-8(13-12)10(7)14/h1-5,10,14H
• InChIKey: FALJDJGJWQSYBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-6-(λ^5-diazynylidene)-5,6-dihydronaphthalene-1-sulfonyl chloride
• IUPAC Traditional name: 5-hydroxy-6-(λ^5-diazynylidene)-5H-naphthalene-1-sulfonyl chloride
• Synonyms: 2-diazo-1-naphthol-5-sulfonyl chloride

Database IDs

• CAS Number: 3770-97-6

CALCULATED PROPERTIES

• Acid pKa: 9.003499
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.04957813
• LogD (pH = 7.4): 0.047153547
• Log P: 0.04960972
• Molar Refractivity: 63.5073 cm^3
• Polarizability: 24.833912 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%