1-(chloromethyl)-4-(propane-2-sulfonyl)benzene

• ChemBase ID: 249189
• Molecular Formular: C10H13ClO2S
• Molecular Mass: 232.72702
• Monoisotopic Mass: 232.03247834
• SMILES: S(=O)(=O)(c1ccc(cc1)CCl)C(C)C
• Canonical SMILES: ClCc1ccc(cc1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C10H13ClO2S/c1-8(2)14(12,13)10-5-3-9(7-11)4-6-10/h3-6,8H,7H2,1-2H3
• InChIKey: ZNDHXUBWMCJHSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-4-(propane-2-sulfonyl)benzene
• IUPAC Traditional name: 1-(chloromethyl)-4-(propane-2-sulfonyl)benzene
• Synonyms: 1-(chloromethyl)-4-(propane-2-sulfonyl)benzene

Database IDs

• MDL Number: MFCD21967884
• PubChem SID: 164305099
• PubChem CID: 71758687

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4785578
• LogD (pH = 7.4): 2.4785578
• Log P: 2.4785578
• Molar Refractivity: 58.9299 cm^3
• Polarizability: 23.662664 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 1.901

Product Information

• Purity: 95%