4-[(1,1,3-trioxo-2,3-dihydro-1λ6,2-benzothiazol-2-yl)methyl]benzoic acid

• ChemBase ID: 254532
• Molecular Formular: C15H11NO5S
• Molecular Mass: 317.31654
• Monoisotopic Mass: 317.03579346
• SMILES: S1(=O)(=O)N(C(=O)c2c1cccc2)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)CN1C(=O)c2c(S1(=O)=O)cccc2
• InChI: InChI=1S/C15H11NO5S/c17-14-12-3-1-2-4-13(12)22(20,21)16(14)9-10-5-7-11(8-6-10)15(18)19/h1-8H,9H2,(H,18,19)
• InChIKey: SZXYUCMJXHGNGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1,1,3-trioxo-2,3-dihydro-1λ^6,2-benzothiazol-2-yl)methyl]benzoic acid
• IUPAC Traditional name: 4-[(1,1,3-trioxo-1λ^6,2-benzothiazol-2-yl)methyl]benzoic acid
• Synonyms: 4-[(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)methyl]benzoic acid

Database IDs

• MDL Number: MFCD04213399
• PubChem SID: 164310442
• PubChem CID: 2197105

CALCULATED PROPERTIES

• Acid pKa: 4.0650325
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6073918
• LogD (pH = 7.4): -1.0660441
• Log P: 2.0545456
• Molar Refractivity: 79.1598 cm^3
• Polarizability: 30.41197 Å^3
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.055

Product Information

• Purity: 95%