2-[(4-methylbenzenesulfonyl)oxy]acetic acid

• ChemBase ID: 178776
• Molecular Formular: C9H10O5S
• Molecular Mass: 230.2377
• Monoisotopic Mass: 230.02489442
• SMILES: c1c(ccc(c1)C)S(=O)(=O)OCC(=O)O
• Canonical SMILES: OC(=O)COS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C9H10O5S/c1-7-2-4-8(5-3-7)15(12,13)14-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
• InChIKey: NSORSORRXHLKQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methylbenzenesulfonyl)oxy]acetic acid
• IUPAC Traditional name: [(4-methylbenzenesulfonyl)oxy]acetic acid
• Synonyms: 2-[[(4-Methylphenyl)sulfonyl]oxy]acetic Acid; p-Toluenesulfonate Glycolic Acid; NSC 16555; Tosylglycolic Acid; {[(4-methylphenyl)sulfonyl]oxy}acetic acid

Database IDs

• CAS Number: 39794-77-9
• MDL Number: MFCD09892424
• PubChem SID: 164234686
• PubChem CID: 226266

CALCULATED PROPERTIES

• Acid pKa: 2.8499558
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0736506
• LogD (pH = 7.4): -1.9664
• Log P: 1.523518
• Molar Refractivity: 52.2886 cm^3
• Polarizability: 21.24253 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.129

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - T664020

An intermediate of Cefmetazole (C242850).

REFERENCES

• Oshima, H., et al.: J. Biochem., 80, 1259 (1976)