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

• ChemBase ID: 263562
• Molecular Formular: C8H5ClN2O3S
• Molecular Mass: 244.6549
• Monoisotopic Mass: 243.97094071
• SMILES: S(=O)(=O)(c1cc(c2nnco2)ccc1)Cl
• Canonical SMILES: ClS(=O)(=O)c1cccc(c1)c1nnco1
• InChI: InChI=1S/C8H5ClN2O3S/c9-15(12,13)7-3-1-2-6(4-7)8-11-10-5-14-8/h1-5H
• InChIKey: NMXJSHDIHZHVCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08059446
• PubChem SID: 164319472
• PubChem CID: 43363664

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9257588
• LogD (pH = 7.4): 0.92575884
• Log P: 0.92575884
• Molar Refractivity: 66.2794 cm^3
• Polarizability: 21.874388 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): -1.28

Product Information

• Purity: 95%