2-methyl-5-(1,2-oxazol-5-yl)benzene-1-sulfonyl chloride

• ChemBase ID: 125034
• Molecular Formular: C10H8ClNO3S
• Molecular Mass: 257.69342
• Monoisotopic Mass: 256.9913418
• SMILES: S(=O)(=O)(c1cc(c2oncc2)ccc1C)Cl
• Canonical SMILES: Cc1ccc(cc1S(=O)(=O)Cl)c1ccno1
• InChI: InChI=1S/C10H8ClNO3S/c1-7-2-3-8(9-4-5-12-15-9)6-10(7)16(11,13)14/h2-6H,1H3
• InChIKey: GJTRZIMJBGXCIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(1,2-oxazol-5-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-methyl-5-(1,2-oxazol-5-yl)benzenesulfonyl chloride
• Synonyms: 5-(isoxazol-5-yl)-2-methylbenzene-1-sulfonyl chloride; 5-(5-isoxazolyl)-2-methylbenzenesulfonyl chloride

Database IDs

• MDL Number: MFCD15729894
• PubChem SID: 162219387
• PubChem CID: 53212005

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.36474
• LogD (pH = 7.4): 2.364742
• Log P: 2.364742
• Molar Refractivity: 61.7491 cm^3
• Polarizability: 25.084696 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true