3-[(4-chlorophenyl)amino]-4-hydroxy-1λ6-thiolane-1,1-dione

• ChemBase ID: 113366
• Molecular Formular: C10H12ClNO3S
• Molecular Mass: 261.72518
• Monoisotopic Mass: 261.02264193
• SMILES: S1(=O)(=O)CC(C(C1)O)Nc1ccc(Cl)cc1
• Canonical SMILES: OC1CS(=O)(=O)CC1Nc1ccc(cc1)Cl
• InChI: InChI=1S/C10H12ClNO3S/c11-7-1-3-8(4-2-7)12-9-5-16(14,15)6-10(9)13/h1-4,9-10,12-13H,5-6H2
• InChIKey: BGCCMXFVNQHEJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-chlorophenyl)amino]-4-hydroxy-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[(4-chlorophenyl)amino]-4-hydroxy-1λ^6-thiolane-1,1-dione
• Synonyms: (3R,4R)-4-(4-Chloro-phenylamino)-1,1-dioxo-tetrahydro-1i6-thiophen-3-ol

Database IDs

• MDL Number: MFCD00726522
• PubChem SID: 162098546
• PubChem CID: 3154107

CALCULATED PROPERTIES

• Acid pKa: 13.708989
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.1384804
• LogD (pH = 7.4): 0.13983998
• Log P: 0.13985756
• Molar Refractivity: 62.2911 cm^3
• Polarizability: 24.846653 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.501

Product Information

• Purity: 95+%