1-(chloromethyl)-3,5-dimethanesulfonylbenzene

• ChemBase ID: 12321
• Molecular Formular: C9H11ClO4S2
• Molecular Mass: 282.76424
• Monoisotopic Mass: 281.97872851
• SMILES: C(Cl)c1cc(cc(c1)S(=O)(=O)C)S(=O)(=O)C
• Canonical SMILES: ClCc1cc(cc(c1)S(=O)(=O)C)S(=O)(=O)C
• InChI: InChI=1S/C9H11ClO4S2/c1-15(11,12)8-3-7(6-10)4-9(5-8)16(2,13)14/h3-5H,6H2,1-2H3
• InChIKey: ZKLKMINACPQAEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-3,5-dimethanesulfonylbenzene
• IUPAC Traditional name: 1-(chloromethyl)-3,5-dimethanesulfonylbenzene
• Synonyms: 1-(Chloromethyl)-3,5-bis(methylsulphonyl)benzene; 1-(Chloromethyl)-3,5-bis(methylsulfonyl)benzene

Database IDs

• CAS Number: 849924-87-4
• MDL Number: MFCD04037984
• PubChem SID: 160975628
• PubChem CID: 2761107

CALCULATED PROPERTIES

• Acid pKa: 19.366337
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.24110499
• LogD (pH = 7.4): 0.24110499
• Log P: 0.24110499
• Molar Refractivity: 63.9321 cm^3
• Polarizability: 26.080648 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false