2-{[(2,4-dimethylphenyl)carbamoyl]methanesulfinyl}acetic acid

• ChemBase ID: 31602
• Molecular Formular: C12H15NO4S
• Molecular Mass: 269.3168
• Monoisotopic Mass: 269.07217897
• SMILES: S(=O)(CC(=O)Nc1c(cc(cc1)C)C)CC(=O)O
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CS(=O)CC(=O)O
• InChI: InChI=1S/C12H15NO4S/c1-8-3-4-10(9(2)5-8)13-11(14)6-18(17)7-12(15)16/h3-5H,6-7H2,1-2H3,(H,13,14)(H,15,16)
• InChIKey: DTDOMFXWCIYLSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2,4-dimethylphenyl)carbamoyl]methanesulfinyl}acetic acid
• IUPAC Traditional name: {[(2,4-dimethylphenyl)carbamoyl]methanesulfinyl}acetic acid
• Synonyms: [(2,4-Dimethyl-phenylcarbamoyl)-methanesulfinyl]-acetic acid

Database IDs

• MDL Number: MFCD08690180
• PubChem SID: 160994909
• PubChem CID: 18525077

CALCULATED PROPERTIES

• Acid pKa: 3.7600954
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.81841403
• LogD (pH = 7.4): -2.3619556
• Log P: 0.9223809
• Molar Refractivity: 71.0875 cm^3
• Polarizability: 26.610435 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false