6-(morpholine-4-sulfonyl)-1H-1,3-benzodiazol-1-ol

• ChemBase ID: 232512
• Molecular Formular: C11H13N3O4S
• Molecular Mass: 283.30362
• Monoisotopic Mass: 283.06267691
• SMILES: S(=O)(=O)(c1cc2n(cnc2cc1)O)N1CCOCC1
• Canonical SMILES: On1cnc2c1cc(cc2)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C11H13N3O4S/c15-14-8-12-10-2-1-9(7-11(10)14)19(16,17)13-3-5-18-6-4-13/h1-2,7-8,15H,3-6H2
• InChIKey: UKWFOAUDNJUWOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(morpholine-4-sulfonyl)-1H-1,3-benzodiazol-1-ol
• IUPAC Traditional name: 6-(morpholine-4-sulfonyl)-1,3-benzodiazol-1-ol
• Synonyms: 6-(morpholin-4-ylsulfonyl)-1H-benzimidazol-1-ol

Database IDs

• MDL Number: MFCD04624263
• PubChem SID: 164288422
• PubChem CID: 2400480

CALCULATED PROPERTIES

• Acid pKa: 9.613015
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5861986
• LogD (pH = 7.4): -0.58567667
• Log P: -0.5779186
• Molar Refractivity: 69.1696 cm^3
• Polarizability: 27.92083 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.532

Product Information

• Purity: 95%