1-[(2-hydroxynaphthalen-1-yl)sulfanyl]naphthalen-2-ol

• ChemBase ID: 110273
• Molecular Formular: C20H14O2S
• Molecular Mass: 318.38896
• Monoisotopic Mass: 318.07145069
• SMILES: Oc1ccc2ccccc2c1Sc1c(O)ccc2c1cccc2
• Canonical SMILES: Oc1ccc2c(c1Sc1c(O)ccc3c1cccc3)cccc2
• InChI: InChI=1S/C20H14O2S/c21-17-11-9-13-5-1-3-7-15(13)19(17)23-20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H
• InChIKey: HGYMQZVPTMKXGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-hydroxynaphthalen-1-yl)sulfanyl]naphthalen-2-ol
• IUPAC Traditional name: 1-[(2-hydroxynaphthalen-1-yl)sulfanyl]naphthalen-2-ol
• Synonyms: 2,2'-DIHYDROXY-1,1-THIODINAPHTHALENE

Database IDs

• CAS Number: 17096-15-0
• PubChem SID: 162095859
• PubChem CID: 86951

CALCULATED PROPERTIES

• Acid pKa: 6.69247
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.506985
• LogD (pH = 7.4): 4.7629604
• Log P: 5.5338182
• Molar Refractivity: 95.6043 cm^3
• Polarizability: 39.348953 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05214386

MP Biomedicals Rare Chemical collection