4-(4-hydroxy-3-methylbenzenesulfonyl)-2-methylphenol

• ChemBase ID: 146852
• Molecular Formular: C14H14O4S
• Molecular Mass: 278.32356
• Monoisotopic Mass: 278.06127993
• SMILES: Cc1cc(ccc1O)S(=O)(=O)c1ccc(c(c1)C)O
• Canonical SMILES: Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(c1)C)O
• InChI: InChI=1S/C14H14O4S/c1-9-7-11(3-5-13(9)15)19(17,18)12-4-6-14(16)10(2)8-12/h3-8,15-16H,1-2H3
• InChIKey: XTEGBRKTHOUETR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-hydroxy-3-methylbenzenesulfonyl)-2-methylphenol
• IUPAC Traditional name: 4-(4-hydroxy-3-methylbenzenesulfonyl)-2-methylphenol
• Synonyms: 4,4′-Sulfonylbis(2-methylphenol); 4,4′-磺酰二(2-甲基苯酚)

Database IDs

• CAS Number: 16346-97-7
• MDL Number: MFCD00130281
• PubChem SID: 162241044; 24871230
• PubChem CID: 257513

CALCULATED PROPERTIES

• Acid pKa: 7.791207
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3455892
• LogD (pH = 7.4): 3.1885238
• Log P: 3.3477926
• Molar Refractivity: 73.6344 cm^3
• Polarizability: 29.129438 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 273-276 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: O2S[C6H3(CH3)OH]2

DETAILS

Sigma Aldrich - 476269

Packaging
50 g in glass bottle