2-(benzenesulfonyl)benzene-1,4-diol

• ChemBase ID: 39992
• Molecular Formular: C12H10O4S
• Molecular Mass: 250.2704
• Monoisotopic Mass: 250.0299798
• SMILES: S(=O)(=O)(c1cc(ccc1O)O)c1ccccc1
• Canonical SMILES: Oc1ccc(c(c1)S(=O)(=O)c1ccccc1)O
• InChI: InChI=1S/C12H10O4S/c13-9-6-7-11(14)12(8-9)17(15,16)10-4-2-1-3-5-10/h1-8,13-14H
• InChIKey: SXNZCNQISJFAEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzenesulfonyl)benzene-1,4-diol
• IUPAC Traditional name: 2-(benzenesulfonyl)benzene-1,4-diol
• Synonyms: 2-(Phenylsulfonyl)-1,4-benzenediol

Database IDs

• CAS Number: 23156-75-4
• MDL Number: MFCD00159099
• PubChem SID: 161003299
• PubChem CID: 640910

CALCULATED PROPERTIES

• Acid pKa: 8.215404
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9701207
• LogD (pH = 7.4): 2.9095604
• Log P: 2.97095
• Molar Refractivity: 63.552 cm^3
• Polarizability: 25.607033 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200 °C; 198-200°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%