2-{2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl}acetic acid

• ChemBase ID: 239637
• Molecular Formular: C12H9NO4S
• Molecular Mass: 263.26916
• Monoisotopic Mass: 263.02522877
• SMILES: S1(=O)(=O)N(c2c3c1cccc3ccc2)CC(=O)O
• Canonical SMILES: OC(=O)CN1c2cccc3c2c(S1(=O)=O)ccc3
• InChI: InChI=1S/C12H9NO4S/c14-11(15)7-13-9-5-1-3-8-4-2-6-10(12(8)9)18(13,16)17/h1-6H,7H2,(H,14,15)
• InChIKey: BUHOBZOVOOSPQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2,2-dioxo-2λ^6-thia-3-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-3-yl}acetic acid
• IUPAC Traditional name: {2,2-dioxo-2λ^6-thia-3-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-3-yl}acetic acid
• Synonyms: (1,1-dioxido-2H-naphtho[1,8-cd]isothiazol-2-yl)acetic acid

Database IDs

• MDL Number: MFCD05625721
• PubChem SID: 164295547
• PubChem CID: 4770316

CALCULATED PROPERTIES

• Acid pKa: 3.152745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1427528
• LogD (pH = 7.4): -2.2745895
• Log P: 1.1788014
• Molar Refractivity: 64.2637 cm^3
• Polarizability: 26.582891 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 1.665

Product Information

• Purity: 95%