1,3-dichloropropan-2-yl 4-methylbenzene-1-sulfonate

• ChemBase ID: 79996
• Molecular Formular: C10H12Cl2O3S
• Molecular Mass: 283.17148
• Monoisotopic Mass: 281.9884206
• SMILES: S(=O)(=O)(c1ccc(cc1)C)OC(CCl)CCl
• Canonical SMILES: ClCC(OS(=O)(=O)c1ccc(cc1)C)CCl
• InChI: InChI=1S/C10H12Cl2O3S/c1-8-2-4-10(5-3-8)16(13,14)15-9(6-11)7-12/h2-5,9H,6-7H2,1H3
• InChIKey: GGZHRTGYCGWDQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloropropan-2-yl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 1,3-dichloropropan-2-yl 4-methylbenzenesulfonate
• Synonyms: 2-chloro-1-(chloromethyl)ethyl 4-methylbenzene-1-sulphonate

Database IDs

• MDL Number: MFCD00218943
• PubChem SID: 162044759
• PubChem CID: 2775703

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4342813
• LogD (pH = 7.4): 3.4342813
• Log P: 3.4342813
• Molar Refractivity: 64.5608 cm^3
• Polarizability: 26.207329 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true