2-[(1,1-dioxo-1λ6,2-benzothiazol-3-yl)sulfanyl]propanoic acid

• ChemBase ID: 249800
• Molecular Formular: C10H9NO4S2
• Molecular Mass: 271.31276
• Monoisotopic Mass: 270.99729977
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)SC(C(=O)O)C
• Canonical SMILES: OC(=O)C(SC1=NS(=O)(=O)c2c1cccc2)C
• InChI: InChI=1S/C10H9NO4S2/c1-6(10(12)13)16-9-7-4-2-3-5-8(7)17(14,15)11-9/h2-6H,1H3,(H,12,13)
• InChIKey: WCKZNZVNQVLTCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,1-dioxo-1λ^6,2-benzothiazol-3-yl)sulfanyl]propanoic acid
• IUPAC Traditional name: 2-[(1,1-dioxo-1λ^6,2-benzothiazol-3-yl)sulfanyl]propanoic acid
• Synonyms: 2-[(1,1-dioxido-1,2-benzisothiazol-3-yl)thio]propanoic acid

Database IDs

• MDL Number: MFCD07323673
• PubChem SID: 164305710
• PubChem CID: 4962694

CALCULATED PROPERTIES

• Acid pKa: 2.8966806
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1044679
• LogD (pH = 7.4): -2.0334978
• Log P: 1.4522516
• Molar Refractivity: 64.2201 cm^3
• Polarizability: 25.51815 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 1.113

Product Information

• Purity: 95%