2-methanesulfinylbenzoic acid

• ChemBase ID: 41656
• Molecular Formular: C8H8O3S
• Molecular Mass: 184.21232
• Monoisotopic Mass: 184.01941512
• SMILES: c1(c(S(=O)C)cccc1)C(=O)O
• Canonical SMILES: CS(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C8H8O3S/c1-12(11)7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
• InChIKey: JVYFTEBQXOBPAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfinylbenzoic acid
• IUPAC Traditional name: 2-methanesulfinylbenzoic acid
• Synonyms: 2-(Methylsulfinyl)benzenecarboxylic acid; 2-(Methylsulphinyl)benzoic acid; 2-(methylsulfinyl)benzoic acid; 2-(Methanesulfinyl)benzoic acid; 2-(Methylsulfinyl)benzoic acid; 2-(甲基亚磺酰)苯甲酸

Database IDs

• CAS Number: 19093-34-6
• MDL Number: MFCD01936003
• PubChem SID: 162046419
• PubChem CID: 320058

CALCULATED PROPERTIES

• Acid pKa: 3.199739
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9132949
• LogD (pH = 7.4): -3.0812454
• Log P: 0.36424336
• Molar Refractivity: 47.6758 cm^3
• Polarizability: 18.126953 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-160°C; 166 - 170 °C; 166-170°C; 175 - 177°C
• Hydrophobicity(logP): 0.681

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: >95%; 95%; 97%