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

• ChemBase ID: 123224
• Molecular Formular: C10H15ClN2O3S
• Molecular Mass: 278.7557
• Monoisotopic Mass: 278.04919103
• SMILES: S1(=O)(=O)CC(C(C1)O)Nc1ccc(N)cc1.Cl
• Canonical SMILES: OC1CS(=O)(=O)CC1Nc1ccc(cc1)N.Cl
• InChI: InChI=1S/C10H14N2O3S.ClH/c11-7-1-3-8(4-2-7)12-9-5-16(14,15)6-10(9)13;/h1-4,9-10,12-13H,5-6,11H2;1H
• InChIKey: FTVDAJLPOANSRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-aminophenyl)amino]-4-hydroxy-1λ^6-thiolane-1,1-dione hydrochloride
• IUPAC Traditional name: 3-[(4-aminophenyl)amino]-4-hydroxy-1λ^6-thiolane-1,1-dione hydrochloride
• Synonyms: 3-((4-aminophenyl)amino)-4-hydroxytetrahydrothiophene 1,1-dioxide hydrochloride

Database IDs

• PubChem SID: 162217577
• PubChem CID: 45598450

CALCULATED PROPERTIES

• Acid pKa: 13.70899
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.7488089
• LogD (pH = 7.4): -1.3032212
• Log P: -1.2931131
• Molar Refractivity: 62.1867 cm^3
• Polarizability: 24.09122 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl