2-(pyridin-4-yl)ethane-1-sulfonyl chloride

• ChemBase ID: 265049
• Molecular Formular: C7H8ClNO2S
• Molecular Mass: 205.66192
• Monoisotopic Mass: 204.99642718
• SMILES: S(=O)(=O)(Cl)CCc1ccncc1
• Canonical SMILES: ClS(=O)(=O)CCc1ccncc1
• InChI: InChI=1S/C7H8ClNO2S/c8-12(10,11)6-3-7-1-4-9-5-2-7/h1-2,4-5H,3,6H2
• InChIKey: WHXRBCKHWPNHMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-yl)ethane-1-sulfonyl chloride
• IUPAC Traditional name: 2-(pyridin-4-yl)ethanesulfonyl chloride
• Synonyms: 2-(pyridin-4-yl)ethane-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD08445803
• PubChem SID: 164320959
• PubChem CID: 18670393

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6363706
• LogD (pH = 7.4): 0.7509375
• Log P: 0.75267386
• Molar Refractivity: 47.4377 cm^3
• Polarizability: 19.247145 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%