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

• ChemBase ID: 260114
• Molecular Formular: C10H10ClNO4S
• Molecular Mass: 275.7087
• Monoisotopic Mass: 275.00190649
• SMILES: S1(=O)(=O)N(c2cc(C(=O)O)ccc2Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1N1CCCS1(=O)=O)C(=O)O
• InChI: InChI=1S/C10H10ClNO4S/c11-8-3-2-7(10(13)14)6-9(8)12-4-1-5-17(12,15)16/h2-3,6H,1,4-5H2,(H,13,14)
• InChIKey: QDMSNROYDXEZFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09805332
• PubChem SID: 164316024
• PubChem CID: 24688938

CALCULATED PROPERTIES

• Acid pKa: 3.9773293
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6589467
• LogD (pH = 7.4): -2.2996159
• Log P: 0.87231266
• Molar Refractivity: 62.7191 cm^3
• Polarizability: 24.815086 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): 0.93

Product Information

• Purity: 95%