4-[2-(propan-2-yl)-1,3-oxazol-5-yl]benzene-1-sulfonyl chloride

• ChemBase ID: 124929
• Molecular Formular: C12H12ClNO3S
• Molecular Mass: 285.74658
• Monoisotopic Mass: 285.02264193
• SMILES: S(=O)(=O)(c1ccc(c2oc(nc2)C(C)C)cc1)Cl
• Canonical SMILES: CC(c1ncc(o1)c1ccc(cc1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C12H12ClNO3S/c1-8(2)12-14-7-11(17-12)9-3-5-10(6-4-9)18(13,15)16/h3-8H,1-2H3
• InChIKey: NVTAZWBOTHMWMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(propan-2-yl)-1,3-oxazol-5-yl]benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(2-isopropyl-1,3-oxazol-5-yl)benzenesulfonyl chloride
• Synonyms: 4-(2-isopropyloxazol-5-yl)benzene-1-sulfonyl chloride

Database IDs

• PubChem SID: 162219282
• PubChem CID: 52997063

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.795234
• LogD (pH = 7.4): 2.7952533
• Log P: 2.7952535
• Molar Refractivity: 69.6174 cm^3
• Polarizability: 28.746254 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true