1,1,3-trioxo-2-(oxolan-2-ylmethyl)-2,3-dihydro-1λ6,2-benzothiazole-6-carboxylic acid

• ChemBase ID: 261470
• Molecular Formular: C13H13NO6S
• Molecular Mass: 311.31042
• Monoisotopic Mass: 311.04635814
• SMILES: S1(=O)(=O)N(C(=O)c2c1cc(C(=O)O)cc2)CC1OCCC1
• Canonical SMILES: O=C1c2ccc(cc2S(=O)(=O)N1CC1CCCO1)C(=O)O
• InChI: InChI=1S/C13H13NO6S/c15-12-10-4-3-8(13(16)17)6-11(10)21(18,19)14(12)7-9-2-1-5-20-9/h3-4,6,9H,1-2,5,7H2,(H,16,17)
• InChIKey: XVBZSMNBPKYVMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11580046
• PubChem SID: 164317380
• PubChem CID: 43112149

CALCULATED PROPERTIES

• Acid pKa: 3.4048195
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3343031
• LogD (pH = 7.4): -2.6530309
• Log P: 0.7486615
• Molar Refractivity: 72.8019 cm^3
• Polarizability: 28.277391 Å^3
• Polar Surface Area: 100.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.007

Product Information

• Purity: 95%