2-(1,1,3-trioxo-2,3-dihydro-1$l^{6},2-benzothiazol-2-yl)acetic acid

• ChemBase ID: 14223
• Molecular Formular: C9H7NO5S
• Molecular Mass: 241.22058
• Monoisotopic Mass: 241.00449333
• SMILES: c12c(S(=O)(=O)N(C1=O)CC(=O)O)cccc2
• Canonical SMILES: OC(=O)CN1C(=O)c2c(S1(=O)=O)cccc2
• InChI: InChI=1S/C9H7NO5S/c11-8(12)5-10-9(13)6-3-1-2-4-7(6)16(10,14)15/h1-4H,5H2,(H,11,12)
• InChIKey: MQAZHTHFEBUHCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1,3-trioxo-2,3-dihydro-1$l^{6},2-benzothiazol-2-yl)acetic acid; 2-(1,1,3-trioxo-2,3-dihydro-1λ^6,2-benzothiazol-2-yl)acetic acid
• IUPAC Traditional name: (1,1,3-trioxo-1$l^{6},2-benzothiazol-2-yl)acetic acid; (1,1,3-trioxo-1λ^6,2-benzothiazol-2-yl)acetic acid
• Synonyms: 2-(1,1-dioxido-3-oxobenzo[d]isothiazol-2(3H)-yl)acetic acid; (1,1,3-Trioxo-1,3-dihydro-1l6-benzo[d]isothiazol-2-yl)-acetic acid; (1,1-Dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)acetic acid

Database IDs

• CAS Number: 52188-11-1
• MDL Number: MFCD00688358
• PubChem SID: 160977530
• PubChem CID: 818753

CALCULATED PROPERTIES

• Acid pKa: 2.4614635
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7669337
• LogD (pH = 7.4): -3.362389
• Log P: 0.1504729
• Molar Refractivity: 53.3756 cm^3
• Polarizability: 20.987158 Å^3
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Partition Coefficient: 1.751
• Hydrophobicity(logP): 0.27

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 92%; 95%