2-(ethylsulfanyl)-2,2-diphenylacetic acid

• ChemBase ID: 148278
• Molecular Formular: C16H16O2S
• Molecular Mass: 272.36204
• Monoisotopic Mass: 272.08710075
• SMILES: CCSC(c1ccccc1)(c1ccccc1)C(=O)O
• Canonical SMILES: CCSC(c1ccccc1)(c1ccccc1)C(=O)O
• InChI: InChI=1S/C16H16O2S/c1-2-19-16(15(17)18,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3,(H,17,18)
• InChIKey: NGHYFCDORXGZOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylsulfanyl)-2,2-diphenylacetic acid
• IUPAC Traditional name: (ethylsulfanyl)diphenylacetic acid
• Synonyms: 2-Ethylthio-2,2-diphenylacetic acid; 2-乙硫基-2,2-二苯基乙酸

Database IDs

• CAS Number: 16036-85-4
• MDL Number: MFCD00011552
• PubChem SID: 162242454; 24857668
• PubChem CID: 736040

CALCULATED PROPERTIES

• Acid pKa: 4.183668
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9072454
• LogD (pH = 7.4): 1.1968973
• Log P: 4.2414
• Molar Refractivity: 79.0579 cm^3
• Polarizability: 30.866755 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-129 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 99%
• Linear Formula: C2H5SC(C6H5)2CO2H

DETAILS

Sigma Aldrich - 293571

Packaging
5, 25 g in glass bottle