1,1,3-trioxo-2-(prop-2-yn-1-yl)-2,3-dihydro-1λ6,2-benzothiazole-6-carboxylic acid

• ChemBase ID: 261780
• Molecular Formular: C11H7NO5S
• Molecular Mass: 265.24198
• Monoisotopic Mass: 265.00449333
• SMILES: S1(=O)(=O)N(C(=O)c2c1cc(C(=O)O)cc2)CC#C
• Canonical SMILES: C#CCN1C(=O)c2c(S1(=O)=O)cc(cc2)C(=O)O
• InChI: InChI=1S/C11H7NO5S/c1-2-5-12-10(13)8-4-3-7(11(14)15)6-9(8)18(12,16)17/h1,3-4,6H,5H2,(H,14,15)
• InChIKey: UJCCBADZUGEOLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12090921
• PubChem SID: 164317690
• PubChem CID: 43616008

CALCULATED PROPERTIES

• Acid pKa: 3.4016852
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5278069
• LogD (pH = 7.4): -2.8443336
• Log P: 0.55815554
• Molar Refractivity: 62.1274 cm^3
• Polarizability: 23.517656 Å^3
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.22

Product Information

• Purity: 95%