1-(2-chloroethanesulfonyl)-4-methylbenzene

• ChemBase ID: 82314
• Molecular Formular: C9H11ClO2S
• Molecular Mass: 218.70044
• Monoisotopic Mass: 218.01682827
• SMILES: S(=O)(=O)(c1ccc(cc1)C)CCCl
• Canonical SMILES: ClCCS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C9H11ClO2S/c1-8-2-4-9(5-3-8)13(11,12)7-6-10/h2-5H,6-7H2,1H3
• InChIKey: KUAGAJLNIOIGRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethanesulfonyl)-4-methylbenzene
• IUPAC Traditional name: 1-(2-chloroethanesulfonyl)-4-methylbenzene
• Synonyms: 1-[(2-chloroethyl)sulphonyl]-4-methylbenzene; 2-Chloroethyl p-tolyl sulfone; 2-氯乙基对甲苯基砜

Database IDs

• CAS Number: 22381-53-9
• MDL Number: MFCD00051607
• Beilstein Number: 1107627
• PubChem SID: 162069433
• PubChem CID: 188162

CALCULATED PROPERTIES

• Acid pKa: 18.922258
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1436548
• LogD (pH = 7.4): 2.1436548
• Log P: 2.1436548
• Molar Refractivity: 53.9495 cm^3
• Polarizability: 21.759054 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-81°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%