1-methyl-4-({2-[(4-methylbenzenesulfonyl)oxy]propoxy}sulfonyl)benzene

• ChemBase ID: 104554
• Molecular Formular: C17H20O6S2
• Molecular Mass: 384.4671
• Monoisotopic Mass: 384.07013036
• SMILES: CC(COS(=O)(=O)c1ccc(C)cc1)OS(=O)(=O)c1ccc(C)cc1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OCC(OS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C17H20O6S2/c1-13-4-8-16(9-5-13)24(18,19)22-12-15(3)23-25(20,21)17-10-6-14(2)7-11-17/h4-11,15H,12H2,1-3H3
• InChIKey: QSFWYZTZYVIPGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-({2-[(4-methylbenzenesulfonyl)oxy]propoxy}sulfonyl)benzene
• IUPAC Traditional name: 1-methyl-4-{2-[(4-methylbenzenesulfonyl)oxy]propoxysulfonyl}benzene
• Synonyms: (S)-(-)-1,2-PROPANEDIOL DI(p-TOLUENESULFONATE)

Database IDs

• CAS Number: 60434-71-1
• PubChem SID: 162092770
• PubChem CID: 3285805

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.336119
• LogD (pH = 7.4): 4.336119
• Log P: 4.336119
• Molar Refractivity: 94.8578 cm^3
• Polarizability: 38.67667 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true