2-(pyridin-2-yl)ethane-1-sulfonyl chloride

• ChemBase ID: 281211
• Molecular Formular: C7H8ClNO2S
• Molecular Mass: 205.66192
• Monoisotopic Mass: 204.99642718
• SMILES: S(=O)(=O)(CCc1ncccc1)Cl
• Canonical SMILES: ClS(=O)(=O)CCc1ccccn1
• InChI: InChI=1S/C7H8ClNO2S/c8-12(10,11)6-4-7-3-1-2-5-9-7/h1-3,5H,4,6H2
• InChIKey: OSDLHOQWZLUUFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-yl)ethane-1-sulfonyl chloride
• IUPAC Traditional name: 2-(pyridin-2-yl)ethanesulfonyl chloride
• Synonyms: 2-pyridin-2-ylethanesulfonyl chloride

Database IDs

• MDL Number: MFCD11099934
• PubChem SID: 180666742
• PubChem CID: 21182045

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7385382
• LogD (pH = 7.4): 0.78191304
• Log P: 0.7824973
• Molar Refractivity: 46.8599 cm^3
• Polarizability: 19.247766 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.733

Product Information

• Purity: 95%