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

• ChemBase ID: 261099
• Molecular Formular: C10H10ClNO3S
• Molecular Mass: 259.7093
• Monoisotopic Mass: 259.00699187
• SMILES: S(=O)(=O)(c1cc2nc(oc2cc1)CCl)CC
• Canonical SMILES: ClCc1oc2c(n1)cc(cc2)S(=O)(=O)CC
• InChI: InChI=1S/C10H10ClNO3S/c1-2-16(13,14)7-3-4-9-8(5-7)12-10(6-11)15-9/h3-5H,2,6H2,1H3
• InChIKey: FKEAONHKWDBRJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09880542
• PubChem SID: 164317009
• PubChem CID: 33700608

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3295797
• LogD (pH = 7.4): 1.3295797
• Log P: 1.3295797
• Molar Refractivity: 60.5862 cm^3
• Polarizability: 25.35679 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.326

Product Information

• Purity: 95%