2-(3,5-dihydroxyphenyl)benzene-1,3,5-triol hydrate

• ChemBase ID: 180710
• Molecular Formular: C12H12O6
• Molecular Mass: 252.22008
• Monoisotopic Mass: 252.0633881
• SMILES: c1(c2cc(cc(c2)O)O)c(cc(cc1O)O)O.O
• Canonical SMILES: Oc1cc(O)c(c(c1)O)c1cc(O)cc(c1)O.O
• InChI: InChI=1S/C12H10O5.H2O/c13-7-1-6(2-8(14)3-7)12-10(16)4-9(15)5-11(12)17;/h1-5,13-17H;1H2
• InChIKey: QSJTVCUYDNNZRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dihydroxyphenyl)benzene-1,3,5-triol hydrate
• IUPAC Traditional name: 2-(3,5-dihydroxyphenyl)benzene-1,3,5-triol hydrate

Database IDs

• PubChem SID: 164236620
• PubChem CID: 44657157

CALCULATED PROPERTIES

• Acid pKa: 8.645246
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): 2.1023357
• LogD (pH = 7.4): 2.0784752
• Log P: 2.1026447
• Molar Refractivity: 61.0987 cm^3
• Polarizability: 24.301956 Å^3
• Polar Surface Area: 101.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: H2O
• Classification: Derivatives & analogs of Natural Compounds