3-(5-methyl-1,3,4-oxadiazol-2-yl)benzene-1-sulfonyl chloride

• ChemBase ID: 83143
• Molecular Formular: C9H7ClN2O3S
• Molecular Mass: 258.68148
• Monoisotopic Mass: 257.98659077
• SMILES: S(=O)(=O)(c1cc(ccc1)c1nnc(o1)C)Cl
• Canonical SMILES: Cc1nnc(o1)c1cccc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C9H7ClN2O3S/c1-6-11-12-9(15-6)7-3-2-4-8(5-7)16(10,13)14/h2-5H,1H3
• InChIKey: IZKQGEKIDKCBSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1,3,4-oxadiazol-2-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonyl chloride
• Synonyms: 3-(5-Methyl-1,3,4-oxadiazol-2-yl)benzenesulphonyl chloride

Database IDs

• CAS Number: 388088-81-1
• MDL Number: MFCD03086221
• PubChem SID: 162070262
• PubChem CID: 2779696

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0488234
• LogD (pH = 7.4): 1.0488236
• Log P: 1.0488236
• Molar Refractivity: 70.7201 cm^3
• Polarizability: 23.6202 Å^3
• Polar Surface Area: 73.06 Å^2

PROPERTIES

Physical Property

• Melting Point: 56-62°C

Safety Information

• Storage Warning: Corrosive/Harmful/Moisture Sensitive/Store under Argon/Keep Cold