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

• ChemBase ID: 76863
• Molecular Formular: C9H7ClN2O3S
• Molecular Mass: 258.68148
• Monoisotopic Mass: 257.98659077
• SMILES: n1c(c2cccc(c2)S(=O)(=O)Cl)nc(o1)C
• Canonical SMILES: Cc1onc(n1)c1cccc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C9H7ClN2O3S/c1-6-11-9(12-15-6)7-3-2-4-8(5-7)16(10,13)14/h2-5H,1H3
• InChIKey: YPMVPGZXUILSPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 10185-62-3
• MDL Number: MFCD06797486
• PubChem SID: 162041765
• PubChem CID: 18525745

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3324509
• LogD (pH = 7.4): 2.3324509
• Log P: 2.3324509
• Molar Refractivity: 70.7201 cm^3
• Polarizability: 23.618244 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-69°C

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon

Product Information

• Purity: Tech