3-(4-aminobenzenesulfonyl)-1,3-thiazolidine-2-carboxylic acid

• ChemBase ID: 13946
• Molecular Formular: C10H12N2O4S2
• Molecular Mass: 288.34328
• Monoisotopic Mass: 288.02384887
• SMILES: N1(C(SCC1)C(=O)O)S(=O)(=O)c1ccc(cc1)N
• Canonical SMILES: OC(=O)C1SCCN1S(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C10H12N2O4S2/c11-7-1-3-8(4-2-7)18(15,16)12-5-6-17-9(12)10(13)14/h1-4,9H,5-6,11H2,(H,13,14)
• InChIKey: LWDFZAVDBWZJDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-aminobenzenesulfonyl)-1,3-thiazolidine-2-carboxylic acid
• IUPAC Traditional name: 3-(4-aminobenzenesulfonyl)-1,3-thiazolidine-2-carboxylic acid
• Synonyms: 3-(4-Amino-benzenesulfonyl)-thiazolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD01048680
• PubChem SID: 160977253
• PubChem CID: 3112770

CALCULATED PROPERTIES

• Acid pKa: 3.158904
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1508083
• LogD (pH = 7.4): -3.0969863
• Log P: -0.10651249
• Molar Refractivity: 69.0049 cm^3
• Polarizability: 27.08766 Å^3
• Polar Surface Area: 100.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false