4-hydroxy-3-(λ5,-diazynylidene)-3,4-dihydronaphthalene-1-sulfonyl chloride

• ChemBase ID: 288450
• Molecular Formular: C10H7ClN2O3S
• Molecular Mass: 270.69218
• Monoisotopic Mass: 269.98659077
• SMILES: O=S(=O)(C1=CC(=[N+]=[N-])C(O)c2c1cccc2)Cl
• Canonical SMILES: [N-]=[N+]=C1C=C(c2c(C1O)cccc2)S(=O)(=O)Cl
• InChI: InChI=1S/C10H7ClN2O3S/c11-17(15,16)9-5-8(13-12)10(14)7-4-2-1-3-6(7)9/h1-5,10,14H
• InChIKey: SFOSXCMICRJFFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-(λ^5,-diazynylidene)-3,4-dihydronaphthalene-1-sulfonyl chloride; 4-hydroxy-3-(λ^5-diazynylidene)-3,4-dihydronaphthalene-1-sulfonyl chloride
• IUPAC Traditional name: 4-hydroxy-3-(λ^5,-diazynylidene)-4H-naphthalene-1-sulfonyl chloride; 4-hydroxy-3-(λ^5-diazynylidene)-4H-naphthalene-1-sulfonyl chloride
• Synonyms: 3-Diazo-4-hydroxy-3,4-dihydronaphthalene-1-sulfonyl chloride

Database IDs

• CAS Number: 36451-09-9
• PubChem SID: 180673981
• PubChem CID: 14388507

CALCULATED PROPERTIES

• Acid pKa: 8.985669
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.40040472
• LogD (pH = 7.4): -0.40292588
• Log P: -0.40037185
• Molar Refractivity: 63.4187 cm^3
• Polarizability: 24.860374 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%