5-(1,1,3-trioxo-2,3-dihydro-1λ6,2-benzothiazol-2-yl)pentanoic acid

• ChemBase ID: 117294
• Molecular Formular: C12H13NO5S
• Molecular Mass: 283.30032
• Monoisotopic Mass: 283.05144352
• SMILES: S1(=O)(=O)N(C(=O)c2c1cccc2)CCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCN1C(=O)c2c(S1(=O)=O)cccc2
• InChI: InChI=1S/C12H13NO5S/c14-11(15)7-3-4-8-13-12(16)9-5-1-2-6-10(9)19(13,17)18/h1-2,5-6H,3-4,7-8H2,(H,14,15)
• InChIKey: GPGHRDSNAKAXQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,1,3-trioxo-2,3-dihydro-1λ^6,2-benzothiazol-2-yl)pentanoic acid
• IUPAC Traditional name: 5-(1,1,3-trioxo-1λ^6,2-benzothiazol-2-yl)pentanoic acid
• Synonyms: 5-(1,1-Dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)pentanoic acid

Database IDs

• MDL Number: MFCD08684948
• PubChem SID: 162102028
• PubChem CID: 13059137

CALCULATED PROPERTIES

• Acid pKa: 3.1895297
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1664066
• LogD (pH = 7.4): -2.326551
• Log P: 1.1207155
• Molar Refractivity: 67.431 cm^3
• Polarizability: 26.432442 Å^3
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.723

Product Information

• Purity: 95%