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

• ChemBase ID: 147951
• Molecular Formular: C17H20O6S2
• Molecular Mass: 384.4671
• Monoisotopic Mass: 384.07013036
• SMILES: Cc1ccc(cc1)S(=O)(=O)OC[C@H](C)OS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OC[C@@H](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/t15-/m0/s1
• InChIKey: QSFWYZTZYVIPGD-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{[(2S)-2-[(4-methylbenzenesulfonyl)oxy]propoxy]sulfonyl}benzene
• IUPAC Traditional name: 1-methyl-4-[(2S)-2-[(4-methylbenzenesulfonyl)oxy]propoxysulfonyl]benzene
• Synonyms: (S)-(-)-1,2-Propanediol di-p-tosylate; (S)-(-)-1,2-丙二醇-二-对甲苯磺酸酯

Database IDs

• CAS Number: 60434-71-1
• MDL Number: MFCD00063307
• PubChem SID: 24858744; 162242132
• PubChem CID: 2733348

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

PROPERTIES

Physical Property

• Melting Point: 68-70 °C(lit.)
• Optical Rotation: [α]20/D -20°, c = 1 in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Linear Formula: CH3C6H4SO3CH2CH(CH3)O3SC6H4CH3