6-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)hexanoic acid

• ChemBase ID: 123703
• Molecular Formular: C13H15NO3S
• Molecular Mass: 265.3281
• Monoisotopic Mass: 265.07726435
• SMILES: c1(=O)n(sc2c1cccc2)CCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCn1sc2c(c1=O)cccc2
• InChI: InChI=1S/C13H15NO3S/c15-12(16)8-2-1-5-9-14-13(17)10-6-3-4-7-11(10)18-14/h3-4,6-7H,1-2,5,8-9H2,(H,15,16)
• InChIKey: MBNDDJWPMVRURO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)hexanoic acid
• IUPAC Traditional name: 6-(3-oxo-1,2-benzothiazol-2-yl)hexanoic acid
• Synonyms: 6-(3-oxobenzo[d]isothiazol-2(3H)-yl)hexanoic acid

Database IDs

• PubChem SID: 162218056
• PubChem CID: 39732838

CALCULATED PROPERTIES

• Acid pKa: 3.8132164
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.78497124
• LogD (pH = 7.4): -0.7818603
• Log P: 2.474403
• Molar Refractivity: 69.1462 cm^3
• Polarizability: 27.058445 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true