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CS-W001157 4
Total: USD 88.00

4-(Isopropylsulfonyl)benzoic acid

  • CAS No. 20884-61-1

  • Cat. No. CS-0073452
  • Molecule weight228.26
  • Purity≥97%
  • MDL No.MFCD09928170

*For research and further manufacturing use only, not for direct human use.

4-(Isopropylsulfonyl)benzoic acid|CS-0073452

Structure of 20884-61-1

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General Information

  • CAS No. 20884-61-1
  • Cat. No. CS-0073452
  • Purity ≥97%
  • MDL No. MFCD09928170
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₀H₁₂O₄S
  • Molecular Weight 228.26
  • Synonym(s) 4-(Propane-2-sulfonyl)benzoic acid
  • SMILES O=S(C(C=C1)=CC=C1C(O)=O)(C(C)C)=O

Synthesis

  • Route1
    • null|null
      75-30-9
    • Sodium 4-methylbenzenethiolate|CS-0447525
      10486-08-5
    • ~%
    • 4-(Isopropylsulfonyl)benzoic acid|CS-0073452
      20884-61-1

    References

    • US2006/19965 A1, ; Page/Page column 77 ; US 20060019965 A1
  • Route2
    • Isopropyl 4-Methylphenyl sulfide|CS-0740934
      14905-81-8
    • ~%
    • 4-(Isopropylsulfonyl)benzoic acid|CS-0073452
      20884-61-1

    References

    • Journal of medicinal chemistry, , vol. 11, # 5 p. 1023 - 1028
  • Route3
    • null|null
      106-45-6
    • ~%
    • 4-(Isopropylsulfonyl)benzoic acid|CS-0073452
      20884-61-1

    References

    • Journal of medicinal chemistry, , vol. 11, # 5 p. 1023 - 1028

Safety Information

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GHS Pictogram : N/A
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Signal Word : N/A
UN#: N/A
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Hazard Statements : N/A
Precautionary Statements : N/A

Quality Control

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Computational Chemistry Data

  • TPSA   71.44
  • LogP   1.5669
  • H_Acceptors   3
  • H_Donors   1
  • Rotatable_Bonds   3

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