4-(pyridin-2-yloxy)benzene-1-sulfonyl chloride

• ChemBase ID: 118291
• Molecular Formular: C11H8ClNO3S
• Molecular Mass: 269.70412
• Monoisotopic Mass: 268.9913418
• SMILES: S(=O)(=O)(c1ccc(Oc2ncccc2)cc1)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc(cc1)Oc1ccccn1
• InChI: InChI=1S/C11H8ClNO3S/c12-17(14,15)10-6-4-9(5-7-10)16-11-3-1-2-8-13-11/h1-8H
• InChIKey: CXLPHVTZYYDWQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-2-yloxy)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(pyridin-2-yloxy)benzenesulfonyl chloride
• Synonyms: 4-(pyridin-2-yloxy)benzenesulfonyl chloride; 4-(pyridin-2-yloxy)benzene-1-sulfonyl chloride

Database IDs

• CAS Number: 192329-94-5
• MDL Number: MFCD09755965
• PubChem SID: 162090050
• PubChem CID: 3358857

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7965052
• LogD (pH = 7.4): 2.7966197
• Log P: 2.796621
• Molar Refractivity: 64.6496 cm^3
• Polarizability: 25.833563 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.839

Product Information

• Purity: 95%; 98%