5-(morpholine-4-sulfonyl)-1,3-benzoxazole-2-thiol

• ChemBase ID: 230382
• Molecular Formular: C11H12N2O4S2
• Molecular Mass: 300.35398
• Monoisotopic Mass: 300.02384887
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc2nc(oc2cc1)S
• Canonical SMILES: Sc1oc2c(n1)cc(cc2)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C11H12N2O4S2/c14-19(15,13-3-5-16-6-4-13)8-1-2-10-9(7-8)12-11(18)17-10/h1-2,7H,3-6H2,(H,12,18)
• InChIKey: UCPWUDHGWNEFMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholine-4-sulfonyl)-1,3-benzoxazole-2-thiol
• IUPAC Traditional name: 5-(morpholine-4-sulfonyl)-1,3-benzoxazole-2-thiol
• Synonyms: 5-(Morpholine-4-sulfonyl)-benzooxazole-2-thiol

Database IDs

• MDL Number: MFCD02725361
• PubChem SID: 164286292
• PubChem CID: 2376829

CALCULATED PROPERTIES

• Acid pKa: 6.886022
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9153758
• LogD (pH = 7.4): 0.35235626
• Log P: 0.932205
• Molar Refractivity: 71.232 cm^3
• Polarizability: 29.56641 Å^3
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251 - 253°C
• Hydrophobicity(logP): 1.498

Product Information

• Purity: 95%