1-(dimethyl-1,2-oxazole-4-sulfonamido)cyclopentane-1-carboxylic acid

• ChemBase ID: 279490
• Molecular Formular: C11H16N2O5S
• Molecular Mass: 288.32014
• Monoisotopic Mass: 288.07799262
• SMILES: S(=O)(=O)(c1c(onc1C)C)NC1(C(=O)O)CCCC1
• Canonical SMILES: Cc1onc(c1S(=O)(=O)NC1(CCCC1)C(=O)O)C
• InChI: InChI=1S/C11H16N2O5S/c1-7-9(8(2)18-12-7)19(16,17)13-11(10(14)15)5-3-4-6-11/h13H,3-6H2,1-2H3,(H,14,15)
• InChIKey: KTWHCWMXWNQQMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dimethyl-1,2-oxazole-4-sulfonamido)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-(dimethyl-1,2-oxazole-4-sulfonamido)cyclopentane-1-carboxylic acid
• Synonyms: 1-(3,5-dimethyl-1,2-oxazole-4-sulfonamido)cyclopentane-1-carboxylic acid

Database IDs

• MDL Number: MFCD12542177
• PubChem SID: 164335400
• PubChem CID: 43163288

CALCULATED PROPERTIES

• Acid pKa: 3.3036034
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6212654
• LogD (pH = 7.4): -2.9074526
• Log P: 0.55926186
• Molar Refractivity: 66.8334 cm^3
• Polarizability: 26.18568 Å^3
• Polar Surface Area: 109.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 1.716

Product Information

• Purity: 95%