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

• ChemBase ID: 124651
• Molecular Formular: C11H10ClNO3S2
• Molecular Mass: 303.785
• Monoisotopic Mass: 302.97906287
• SMILES: S(=O)(=O)(c1sc(c2oc(nc2)C2CCC2)cc1)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc(s1)c1cnc(o1)C1CCC1
• InChI: InChI=1S/C11H10ClNO3S2/c12-18(14,15)10-5-4-9(17-10)8-6-13-11(16-8)7-2-1-3-7/h4-7H,1-3H2
• InChIKey: XCBOJJRKTHJTHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219004
• PubChem CID: 51052041

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7192345
• LogD (pH = 7.4): 2.7192402
• Log P: 2.7192404
• Molar Refractivity: 68.466 cm^3
• Polarizability: 28.64469 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true