4-(pyridin-3-yloxy)benzene-1-sulfonyl chloride

• ChemBase ID: 118296
• Molecular Formular: C11H8ClNO3S
• Molecular Mass: 269.70412
• Monoisotopic Mass: 268.9913418
• SMILES: S(=O)(=O)(c1ccc(Oc2cnccc2)cc1)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C11H8ClNO3S/c12-17(14,15)11-5-3-9(4-6-11)16-10-2-1-7-13-8-10/h1-8H
• InChIKey: QUVLZOAPMANZQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-3-yloxy)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(pyridin-3-yloxy)benzenesulfonyl chloride
• Synonyms: 4-(pyridin-3-yloxy)benzenesulfonyl chloride hydrochloride

Database IDs

• PubChem SID: 162105803
• PubChem CID: 5017864

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1548994
• LogD (pH = 7.4): 2.201527
• Log P: 2.2021637
• Molar Refractivity: 64.3361 cm^3
• Polarizability: 25.831055 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.433

Product Information

• Purity: 95+%
• Salt Data: HCl