2-azaniumyl-4-oxo-4-(trichlorothiophen-2-yl)butanoate

• ChemBase ID: 189360
• Molecular Formular: C8H6Cl3NO3S
• Molecular Mass: 302.56214
• Monoisotopic Mass: 300.9133971
• SMILES: c1(c(c(c(s1)Cl)Cl)Cl)C(=O)CC(C(=O)[O-])[NH3+]
• Canonical SMILES: [NH3+]C(C(=O)[O-])CC(=O)c1sc(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C8H6Cl3NO3S/c9-4-5(10)7(11)16-6(4)3(13)1-2(12)8(14)15/h2H,1,12H2,(H,14,15)
• InChIKey: QOAMMBGWLWUOGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-azaniumyl-4-oxo-4-(trichlorothiophen-2-yl)butanoate
• IUPAC Traditional name: 2-ammonio-4-oxo-4-(trichlorothiophen-2-yl)butanoate

Database IDs

• PubChem SID: 164245270
• PubChem CID: 3826367

CALCULATED PROPERTIES

• Acid pKa: 1.2392591
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.16212204
• LogD (pH = 7.4): 0.1512186
• Log P: 0.16217585
• Molar Refractivity: 82.9439 cm^3
• Polarizability: 24.466436 Å^3
• Polar Surface Area: 84.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds