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

• ChemBase ID: 257952
• Molecular Formular: C7H9Cl2NO2S
• Molecular Mass: 242.12286
• Monoisotopic Mass: 240.97310489
• SMILES: S(=O)(=O)(CCc1ncccc1)Cl.Cl
• Canonical SMILES: ClS(=O)(=O)CCc1ccccn1.Cl
• InChI: InChI=1S/C7H8ClNO2S.ClH/c8-12(10,11)6-4-7-3-1-2-5-9-7;/h1-3,5H,4,6H2;1H
• InChIKey: GCYDUTOUEUWVAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11505580
• PubChem SID: 164313862
• PubChem CID: 21983734

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%