2-(phenylsulfanyl)ethane-1-sulfonyl chloride

• ChemBase ID: 279597
• Molecular Formular: C8H9ClO2S2
• Molecular Mass: 236.73886
• Monoisotopic Mass: 235.97324921
• SMILES: S(=O)(=O)(CCSc1ccccc1)Cl
• Canonical SMILES: ClS(=O)(=O)CCSc1ccccc1
• InChI: InChI=1S/C8H9ClO2S2/c9-13(10,11)7-6-12-8-4-2-1-3-5-8/h1-5H,6-7H2
• InChIKey: DYFWWQKXVNIITC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19200463
• PubChem SID: 164335507
• PubChem CID: 13418706

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.1274645
• Log P: 2.1274645
• Molar Refractivity: 57.2781 cm^3
• Polarizability: 23.15018 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1274645

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.241

Product Information

• Purity: 95%