2-{4-[4-(2-hydroxyethoxy)benzenesulfonyl]phenoxy}ethan-1-ol

• ChemBase ID: 146847
• Molecular Formular: C16H18O6S
• Molecular Mass: 338.37552
• Monoisotopic Mass: 338.0824093
• SMILES: c1cc(ccc1OCCO)S(=O)(=O)c1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)S(=O)(=O)c1ccc(cc1)OCCO
• InChI: InChI=1S/C16H18O6S/c17-9-11-21-13-1-5-15(6-2-13)23(19,20)16-7-3-14(4-8-16)22-12-10-18/h1-8,17-18H,9-12H2
• InChIKey: UTNSTOOXQPHXJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(2-hydroxyethoxy)benzenesulfonyl]phenoxy}ethan-1-ol
• IUPAC Traditional name: 2-{4-[4-(2-hydroxyethoxy)benzenesulfonyl]phenoxy}ethanol
• Synonyms: Bis[4-(2-hydroxyethoxy)phenyl] sulfone; 二[4-(2-羟基乙氧基)苯基]砜

Database IDs

• CAS Number: 27205-03-4
• EC Number: 248-320-1
• MDL Number: MFCD00130282
• PubChem SID: 162241039; 24871226
• PubChem CID: 95071

CALCULATED PROPERTIES

• Acid pKa: 14.801143
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2325339
• LogD (pH = 7.4): 1.2325339
• Log P: 1.2325339
• Molar Refractivity: 85.1012 cm^3
• Polarizability: 34.379112 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179-183 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%
• Linear Formula: (HOCH2CH2OC6H4)2SO2

DETAILS

Sigma Aldrich - 476242

Packaging
100, 500 g in poly bottle