2-diphenylmethanesulfonylacetic acid

• ChemBase ID: 174441
• Molecular Formular: C15H14O4S
• Molecular Mass: 290.33426
• Monoisotopic Mass: 290.06127993
• SMILES: c1ccccc1C(S(=O)(=O)CC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CS(=O)(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H14O4S/c16-14(17)11-20(18,19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17)
• InChIKey: XTXZDQKYJIHOMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-diphenylmethanesulfonylacetic acid
• IUPAC Traditional name: diphenylmethanesulfonylacetic acid
• Synonyms: 2-[(Diphenylmethyl)sulfonyl]acetic Acid; NSC 114215; Modafinil Carboxylate Sulfone

Database IDs

• CAS Number: 101094-05-7
• PubChem SID: 164230351
• PubChem CID: 270960

CALCULATED PROPERTIES

• Acid pKa: 3.753261
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6993237
• LogD (pH = 7.4): -0.83655393
• Log P: 2.446671
• Molar Refractivity: 75.098 cm^3
• Polarizability: 30.13334 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M482490

Modafinil derivative as PAF antagonist.

REFERENCES

• Carceller, E., et al.: J. Med. Chem., 36, 2984 (1993)
• Robertson, P., et al.: Clin. Pharmacokinet., 42, 123 (1993)
• Tseng, Y., et al.: J. Pharm. Biomed. Anal., 39, 1042 (1993)