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

• ChemBase ID: 249887
• Molecular Formular: C13H11NO4S
• Molecular Mass: 277.29574
• Monoisotopic Mass: 277.04087884
• SMILES: S1(=O)(=O)N(c2c3c1cccc3ccc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1c2cccc3c2c(S1(=O)=O)ccc3
• InChI: InChI=1S/C13H11NO4S/c15-12(16)7-8-14-10-5-1-3-9-4-2-6-11(13(9)10)19(14,17)18/h1-6H,7-8H2,(H,15,16)
• InChIKey: POOSGVLHQTXQKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{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}propanoic acid
• IUPAC Traditional name: 3-{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}propanoic acid
• Synonyms: 3-(1,1-dioxido-2H-naphtho[1,8-cd]isothiazol-2-yl)propanoic acid

Database IDs

• MDL Number: MFCD07322788
• PubChem SID: 164305797
• PubChem CID: 4962774

CALCULATED PROPERTIES

• Acid pKa: 3.686428
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.39610383
• LogD (pH = 7.4): -1.8950762
• Log P: 1.4158142
• Molar Refractivity: 68.9631 cm^3
• Polarizability: 28.419182 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 151°C
• Hydrophobicity(logP): 1.81

Product Information

• Purity: 95%