5-(ethanesulfonyl)-2-methyl-1,3-benzoxazole

• ChemBase ID: 251273
• Molecular Formular: C10H11NO3S
• Molecular Mass: 225.26424
• Monoisotopic Mass: 225.04596422
• SMILES: S(=O)(=O)(c1cc2nc(oc2cc1)C)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc2c(c1)nc(o2)C
• InChI: InChI=1S/C10H11NO3S/c1-3-15(12,13)8-4-5-10-9(6-8)11-7(2)14-10/h4-6H,3H2,1-2H3
• InChIKey: DJIFOKJAFXGMGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(ethanesulfonyl)-2-methyl-1,3-benzoxazole
• IUPAC Traditional name: 5-(ethanesulfonyl)-2-methyl-1,3-benzoxazole
• Synonyms: 5-(ethylsulfonyl)-2-methyl-1,3-benzoxazole

Database IDs

• MDL Number: MFCD07325229
• PubChem SID: 164307183
• PubChem CID: 4797624

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.79223555
• LogD (pH = 7.4): 0.79223585
• Log P: 0.79223585
• Molar Refractivity: 55.833 cm^3
• Polarizability: 23.420135 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.033

Product Information

• Purity: 95%