4-(4-hydroxybenzenesulfonyl)phenol

• ChemBase ID: 90605
• Molecular Formular: C12H10O4S
• Molecular Mass: 250.2704
• Monoisotopic Mass: 250.0299798
• SMILES: S(=O)(=O)(c1ccc(cc1)O)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)O
• InChI: InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H
• InChIKey: VPWNQTHUCYMVMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-hydroxybenzenesulfonyl)phenol
• IUPAC Traditional name: 4-(4-hydroxybenzenesulfonyl)phenol; bisphenol S
• Synonyms: 4,4'-Dihydroxydiphenyl sulphone; Bis(4-hydroxyphenyl) sulphone; 4,4'-Sulphonyldiphenol; 4-Hydroxyphenyl sulfone; Bis(4-hydroxyphenyl) sulfone; Bisphenol S; 4,4′-Sulfonyldiphenol; 4,4'-Sulfonyldiphenol; 4,4'-Dihydroxydiphenyl sulfone; Bis(4-hydroxyphenyl) sulfone; 4,4'-DIHYDROXYDIPHENYL SULFONE TECHNICAL GRADE; BPS; 4,4'-sulfonylbisphenol; bis(4-hydroxyphenyl)sulfone; Bisphenol S; 4-羟基苯基砜; 双(4-羟基苯基)砜; 双酚 S; 4,4′-磺酰基二苯酚; 双(4-羟基苯基)砜

Database IDs

• CAS Number: 80-09-1
• EC Number: 201-250-5
• MDL Number: MFCD00002350
• Beilstein Number: 2052954
• PubChem SID: 24846593; 24848954; 162077395
• PubChem CID: 6626
• CHEMBL: 384441
• Chemspider ID: 6374
• KEGG ID: C14216
• Wikipedia Title: Bisphenol_S

CALCULATED PROPERTIES

• Acid pKa: 7.418736
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3157666
• LogD (pH = 7.4): 1.9846663
• Log P: 2.3209498
• Molar Refractivity: 63.552 cm^3
• Polarizability: 25.604244 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: insoluble in water; soluble in ethanol
• Apperance: White colorless solid; forms needle shaped crystals in water
• Melting Point: 245 - 250 °C; 245-250 °C; 245-250 °C(lit.); 245-250°C; 245-250°C
• Density: 1.366; 1.3663 g/cm^3, solid

Safety Information

• Storage Warning: Harmful/Irritant
• RTECS: SM8925000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36; 36/37/38; R:36; R36
• Safety Statements: 26; 26-37; S:26; S26
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H303; H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (NT); 95+%; 98%; 99%
• Grade: purum; TECHNICAL
• Impurities: ≤1% water
• Linear Formula: O2S(C6H4OH)2

DETAILS

MP Biomedicals - 05205014

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 103039

Packaging
100, 500 g in poly bottle