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

• ChemBase ID: 236249
• Molecular Formular: C9H7ClN2O4S
• Molecular Mass: 274.68088
• Monoisotopic Mass: 273.98150539
• SMILES: S(=O)(=O)(c1cc(c2nnco2)c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1c1nnco1)S(=O)(=O)Cl
• InChI: InChI=1S/C9H7ClN2O4S/c1-15-8-3-2-6(17(10,13)14)4-7(8)9-12-11-5-16-9/h2-5H,1H3
• InChIKey: DSGOSSLTZYIPQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22196546
• PubChem SID: 164292159
• PubChem CID: 71755674

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7680875
• LogD (pH = 7.4): 0.76808757
• Log P: 0.76808757
• Molar Refractivity: 72.7426 cm^3
• Polarizability: 24.438288 Å^3
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.768

Product Information

• Purity: 95%