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

• ChemBase ID: 250721
• Molecular Formular: C10H11NO4S
• Molecular Mass: 241.26364
• Monoisotopic Mass: 241.04087884
• SMILES: S1(=O)(=O)N(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: OC(=O)c1ccc(cc1)N1CCCS1(=O)=O
• InChI: InChI=1S/C10H11NO4S/c12-10(13)8-2-4-9(5-3-8)11-6-1-7-16(11,14)15/h2-5H,1,6-7H2,(H,12,13)
• InChIKey: DCRLGJUQBZUHLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,1-dioxo-1λ^6,2-thiazolidin-2-yl)benzoic acid
• IUPAC Traditional name: 4-(1,1-dioxo-1λ^6,2-thiazolidin-2-yl)benzoic acid
• Synonyms: 4-(1,1-dioxidoisothiazolidin-2-yl)benzoic acid

Database IDs

• CAS Number: 52962-52-4
• MDL Number: MFCD07685833
• PubChem SID: 164306631
• PubChem CID: 6625011

CALCULATED PROPERTIES

• Acid pKa: 4.480448
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7895951
• LogD (pH = 7.4): -2.5564563
• Log P: 0.268268
• Molar Refractivity: 57.9143 cm^3
• Polarizability: 22.849567 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249°C
• Hydrophobicity(logP): 1.03

Product Information

• Purity: 95%