2-(quinoxalin-2-ylsulfanyl)ethane-1-sulfonyl chloride

• ChemBase ID: 241612
• Molecular Formular: C10H9ClN2O2S2
• Molecular Mass: 288.77366
• Monoisotopic Mass: 287.97939722
• SMILES: S(=O)(=O)(CCSc1nc2c(nc1)cccc2)Cl
• Canonical SMILES: ClS(=O)(=O)CCSc1cnc2c(n1)cccc2
• InChI: InChI=1S/C10H9ClN2O2S2/c11-17(14,15)6-5-16-10-7-12-8-3-1-2-4-9(8)13-10/h1-4,7H,5-6H2
• InChIKey: FTWCLTVKVJCHEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(quinoxalin-2-ylsulfanyl)ethane-1-sulfonyl chloride
• IUPAC Traditional name: 2-(quinoxalin-2-ylsulfanyl)ethanesulfonyl chloride
• Synonyms: 2-(quinoxalin-2-ylsulfanyl)ethane-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD19637935
• PubChem SID: 164297522
• PubChem CID: 64037460

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0477397
• LogD (pH = 7.4): 2.0477545
• Log P: 2.0477545
• Molar Refractivity: 68.984 cm^3
• Polarizability: 28.876274 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.024

Product Information

• Purity: 95%