4-(4-carboxybenzenesulfonyl)benzoic acid

• ChemBase ID: 146179
• Molecular Formular: C14H10O6S
• Molecular Mass: 306.2906
• Monoisotopic Mass: 306.01980904
• SMILES: c1cc(ccc1C(=O)O)S(=O)(=O)c1ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H10O6S/c15-13(16)9-1-5-11(6-2-9)21(19,20)12-7-3-10(4-8-12)14(17)18/h1-8H,(H,15,16)(H,17,18)
• InChIKey: SQJQLYOMPSJVQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-carboxybenzenesulfonyl)benzoic acid
• IUPAC Traditional name: 4-(4-carboxybenzenesulfonyl)benzoic acid
• Synonyms: Diphenyl sulfone 4,4′-dicarboxylic acid; 4,4′-Sulfonyldibenzoic acid; 4,4′-二羧基联苯砜; 4,4′-磺酰基二苯甲酸

Database IDs

• CAS Number: 2449-35-6
• MDL Number: MFCD00020375
• PubChem SID: 162240378; 24849738
• PubChem CID: 224167

CALCULATED PROPERTIES

• Acid pKa: 3.2447371
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6514032
• LogD (pH = 7.4): -4.478824
• Log P: 2.2432463
• Molar Refractivity: 74.1026 cm^3
• Polarizability: 29.129208 Å^3
• Polar Surface Area: 108.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >350 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: 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(C6H4CO2H)2

DETAILS

Sigma Aldrich - 163295

Packaging
25 g in glass bottle