4-(1,1-dioxo-1λ6,2-thiazolidin-2-yl)-3-methylbenzoic acid

• ChemBase ID: 276060
• Molecular Formular: C11H13NO4S
• Molecular Mass: 255.29022
• Monoisotopic Mass: 255.0565289
• SMILES: S1(=O)(=O)N(c2c(cc(C(=O)O)cc2)C)CCC1
• Canonical SMILES: Cc1cc(ccc1N1CCCS1(=O)=O)C(=O)O
• InChI: InChI=1S/C11H13NO4S/c1-8-7-9(11(13)14)3-4-10(8)12-5-2-6-17(12,15)16/h3-4,7H,2,5-6H2,1H3,(H,13,14)
• InChIKey: DWQKZCIMVWJIBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,1-dioxo-1λ^6,2-thiazolidin-2-yl)-3-methylbenzoic acid
• IUPAC Traditional name: 4-(1,1-dioxo-1λ^6,2-thiazolidin-2-yl)-3-methylbenzoic acid
• Synonyms: 4-(1,1-dioxo-1$l^{6},2-thiazolidin-2-yl)-3-methylbenzoic acid

Database IDs

• MDL Number: MFCD09812843
• PubChem SID: 164331970
• PubChem CID: 24688811

CALCULATED PROPERTIES

• Acid pKa: 4.481842
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2749057
• LogD (pH = 7.4): -2.041917
• Log P: 0.78168935
• Molar Refractivity: 62.9555 cm^3
• Polarizability: 24.601786 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 1.189

Product Information

• Purity: 95%