2-(3-methanesulfinylphenyl)acetic acid

• ChemBase ID: 296355
• Molecular Formular: C9H10O3S
• Molecular Mass: 198.2389
• Monoisotopic Mass: 198.03506518
• SMILES: CS(=O)c1cccc(c1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1cccc(c1)S(=O)C
• InChI: InChI=1S/C9H10O3S/c1-13(12)8-4-2-3-7(5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
• InChIKey: DXFCQIDRHQFCHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methanesulfinylphenyl)acetic acid
• IUPAC Traditional name: (3-methanesulfinylphenyl)acetic acid
• Synonyms: 3-(Methanesulfinyl)phenylacetic acid; 3-(Methylsulfinyl)phenylacetic acid; 3-(甲基亚砜基)苯乙酸

Database IDs

• CAS Number: 1027730-68-2
• MDL Number: MFCD09953474
• PubChem SID: 180681886
• PubChem CID: 45925729

CALCULATED PROPERTIES

• Acid pKa: 3.6361587
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5160553
• LogD (pH = 7.4): -2.9856684
• Log P: 0.34440875
• Molar Refractivity: 51.7272 cm^3
• Polarizability: 19.980715 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-112°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%