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

• ChemBase ID: 261081
• Molecular Formular: C11H11NO6S
• Molecular Mass: 285.27314
• Monoisotopic Mass: 285.03070808
• SMILES: S1(=O)(=O)N(C(=O)c2c1cc(C(=O)O)cc2)CCOC
• Canonical SMILES: COCCN1C(=O)c2c(S1(=O)=O)cc(cc2)C(=O)O
• InChI: InChI=1S/C11H11NO6S/c1-18-5-4-12-10(13)8-3-2-7(11(14)15)6-9(8)19(12,16)17/h2-3,6H,4-5H2,1H3,(H,14,15)
• InChIKey: VMUPEMWMZLYIDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10691016
• PubChem SID: 164316991
• PubChem CID: 28259928

CALCULATED PROPERTIES

• Acid pKa: 3.4048843
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7998056
• LogD (pH = 7.4): -3.118579
• Log P: 0.28309697
• Molar Refractivity: 65.5907 cm^3
• Polarizability: 25.348915 Å^3
• Polar Surface Area: 100.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 0.761

Product Information

• Purity: 95%