5-[(3,5-dihydroxyphenyl)sulfanyl]benzene-1,3-diol

• ChemBase ID: 106757
• Molecular Formular: C12H10O4S
• Molecular Mass: 250.2704
• Monoisotopic Mass: 250.0299798
• SMILES: Oc1cc(Sc2cc(O)cc(O)c2)cc(O)c1
• Canonical SMILES: Oc1cc(Sc2cc(O)cc(c2)O)cc(c1)O
• InChI: InChI=1S/C12H10O4S/c13-7-1-8(14)4-11(3-7)17-12-5-9(15)2-10(16)6-12/h1-6,13-16H
• InChIKey: SQOKGOOYYFKAJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3,5-dihydroxyphenyl)sulfanyl]benzene-1,3-diol
• IUPAC Traditional name: 5-[(3,5-dihydroxyphenyl)sulfanyl]benzene-1,3-diol
• Synonyms: DIRESORCYL SULFIDE

Database IDs

• CAS Number: 52578-56-0
• PubChem SID: 162093463
• PubChem CID: 3040604

CALCULATED PROPERTIES

• Acid pKa: 8.621982
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.9474082
• LogD (pH = 7.4): 2.9222085
• Log P: 2.9477339
• Molar Refractivity: 66.6657 cm^3
• Polarizability: 25.394096 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05201324

MP Biomedicals Rare Chemical collection