benzene-1,2,3,4,5,6-hexol

• ChemBase ID: 126074
• Molecular Formular: C6H6O6
• Molecular Mass: 174.10824
• Monoisotopic Mass: 174.01643791
• SMILES: c1(c(c(c(c(c1O)O)O)O)O)O
• Canonical SMILES: Oc1c(O)c(O)c(c(c1O)O)O
• InChI: InChI=1S/C6H6O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-12H
• InChIKey: VWPUAXALDFFXJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene-1,2,3,4,5,6-hexol
• IUPAC Traditional name: benzenehexol
• Synonyms: hexahydroxybenzene; Benzenehexol

Database IDs

• CAS Number: 608-80-0
• PubChem SID: 162220415
• PubChem CID: 69102
• Chemspider ID: 62319
• Wikipedia Title: Benzenehexol

CALCULATED PROPERTIES

• Acid pKa: 8.95999
• H Acceptors: 6
• H Donor: 6
• LogD (pH = 5.5): 0.15170439
• LogD (pH = 7.4): 0.14012559
• Log P: 0.15185389
• Molar Refractivity: 37.9434 cm^3
• Polarizability: 14.248684 Å^3
• Polar Surface Area: 121.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false