1-methyl-4-({[(2R,3R)-3-[(4-methylbenzenesulfonyl)oxy]butan-2-yl]oxy}sulfonyl)benzene

• ChemBase ID: 135601
• Molecular Formular: C18H22O6S2
• Molecular Mass: 398.49368
• Monoisotopic Mass: 398.08578042
• SMILES: Cc1ccc(cc1)S(=O)(=O)O[C@H](C)[C@@H](C)OS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: C[C@H]([C@H](OS(=O)(=O)c1ccc(cc1)C)C)OS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C18H22O6S2/c1-13-5-9-17(10-6-13)25(19,20)23-15(3)16(4)24-26(21,22)18-11-7-14(2)8-12-18/h5-12,15-16H,1-4H3/t15-,16-/m1/s1
• InChIKey: MFRBMNNZDFDJOF-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-({[(2R,3R)-3-[(4-methylbenzenesulfonyl)oxy]butan-2-yl]oxy}sulfonyl)benzene
• IUPAC Traditional name: 1-methyl-4-{[(2R,3R)-3-[(4-methylbenzenesulfonyl)oxy]butan-2-yl]oxysulfonyl}benzene
• Synonyms: (-)-2,3-Butanediol di-p-tosylate; (-)-2,3-Butanediyl di(p-toluenesulfonate); (-)-2,3-丁二醇二对甲苯磺酸酯; (-)-2,3-丁二基二(对甲苯磺酸)

Database IDs

• CAS Number: 74839-83-1
• MDL Number: MFCD00010332
• PubChem SID: 162229875; 24858802
• PubChem CID: 13171697

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.7526946
• LogD (pH = 7.4): 4.7526946
• Log P: 4.7526946
• Molar Refractivity: 99.2766 cm^3
• Polarizability: 40.509502 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-69 °C(lit.)
• Optical Rotation: [α]20/D -38°, c = 2 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: [CH3C6H4SO3CH(CH3)-]2