2-ethyl-1,1,3-trioxo-2,3-dihydro-1λ6,2-benzothiazole-6-carboxylic acid

• ChemBase ID: 261691
• Molecular Formular: C10H9NO5S
• Molecular Mass: 255.24716
• Monoisotopic Mass: 255.02014339
• SMILES: S1(=O)(=O)N(C(=O)c2c1cc(C(=O)O)cc2)CC
• Canonical SMILES: CCN1C(=O)c2c(S1(=O)=O)cc(cc2)C(=O)O
• InChI: InChI=1S/C10H9NO5S/c1-2-11-9(12)7-4-3-6(10(13)14)5-8(7)17(11,15)16/h3-5H,2H2,1H3,(H,13,14)
• InChIKey: ITXJWRLNYSGFTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1,1,3-trioxo-2,3-dihydro-1λ^6,2-benzothiazole-6-carboxylic acid
• IUPAC Traditional name: 2-ethyl-1,1,3-trioxo-1λ^6,2-benzothiazole-6-carboxylic acid
• Synonyms: 2-ethyl-1,1,3-trioxo-2,3-dihydro-1$l^{6},2-benzothiazole-6-carboxylic acid

Database IDs

• MDL Number: MFCD11183567
• PubChem SID: 164317601
• PubChem CID: 28881485

CALCULATED PROPERTIES

• Acid pKa: 3.4054558
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3954755
• LogD (pH = 7.4): -2.7146497
• Log P: 0.68688047
• Molar Refractivity: 59.2958 cm^3
• Polarizability: 22.772455 Å^3
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.149

Product Information

• Purity: 95%