4-(2-cyclobutyl-1,3-oxazol-5-yl)benzene-1-sulfonyl chloride

• ChemBase ID: 120772
• Molecular Formular: C13H12ClNO3S
• Molecular Mass: 297.75728
• Monoisotopic Mass: 297.02264193
• SMILES: S(=O)(=O)(c1ccc(c2oc(nc2)C2CCC2)cc1)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc(cc1)c1cnc(o1)C1CCC1
• InChI: InChI=1S/C13H12ClNO3S/c14-19(16,17)11-6-4-9(5-7-11)12-8-15-13(18-12)10-2-1-3-10/h4-8,10H,1-3H2
• InChIKey: JYPOIFIUGMSLJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-cyclobutyl-1,3-oxazol-5-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(2-cyclobutyl-1,3-oxazol-5-yl)benzenesulfonyl chloride
• Synonyms: 4-(2-cyclobutyloxazol-5-yl)benzene-1-sulfonyl chloride

Database IDs

• PubChem SID: 162215125
• PubChem CID: 56723881

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7760787
• LogD (pH = 7.4): 2.776096
• Log P: 2.7760963
• Molar Refractivity: 72.4162 cm^3
• Polarizability: 29.861946 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true