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

• ChemBase ID: 124928
• Molecular Formular: C12H10ClNO3S
• Molecular Mass: 283.7307
• Monoisotopic Mass: 283.00699187
• SMILES: S(=O)(=O)(c1ccc(c2oc(nc2)C2CC2)cc1)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc(cc1)c1cnc(o1)C1CC1
• InChI: InChI=1S/C12H10ClNO3S/c13-18(15,16)10-5-3-8(4-6-10)11-7-14-12(17-11)9-1-2-9/h3-7,9H,1-2H2
• InChIKey: VBNBVYARAONGQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219281
• PubChem CID: 52997062

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.33151
• LogD (pH = 7.4): 2.3315275
• Log P: 2.3315277
• Molar Refractivity: 67.8152 cm^3
• Polarizability: 28.028505 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true