3-(naphthalene-2-sulfonyl)-1,3-thiazolidine-2-carboxylic acid

• ChemBase ID: 10858
• Molecular Formular: C14H13NO4S2
• Molecular Mass: 323.38732
• Monoisotopic Mass: 323.0285999
• SMILES: S(=O)(=O)(N1C(C(=O)O)SCC1)c1cc2c(cc1)cccc2
• Canonical SMILES: OC(=O)C1SCCN1S(=O)(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C14H13NO4S2/c16-14(17)13-15(7-8-20-13)21(18,19)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8H2,(H,16,17)
• InChIKey: RYMKROKXVBLIBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalene-2-sulfonyl)-1,3-thiazolidine-2-carboxylic acid
• IUPAC Traditional name: 3-(naphthalene-2-sulfonyl)-1,3-thiazolidine-2-carboxylic acid
• Synonyms: 3-(Naphthalene-2-sulfonyl)-thiazolidine-2-carboxylic acid

Database IDs

• CAS Number: 436811-27-7
• MDL Number: MFCD00836469
• PubChem SID: 160974165
• PubChem CID: 3112777

CALCULATED PROPERTIES

• Acid pKa: 3.0986605
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16691172
• LogD (pH = 7.4): -1.2566785
• Log P: 2.2049613
• Molar Refractivity: 80.7547 cm^3
• Polarizability: 33.334274 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false