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[ CAS No. 832-53-1 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 832-53-1
Chemical Structure| 832-53-1
Structure of 832-53-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 832-53-1 ]

CAS No. :832-53-1 MDL No. :MFCD00007427
Formula : C6ClF5O2S Boiling Point : -
Linear Structure Formula :- InChI Key :UOJCTEGNHXRPKO-UHFFFAOYSA-N
M.W : 266.57 Pubchem ID :70026
Synonyms :

Calculated chemistry of [ 832-53-1 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 7.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.32
TPSA : 42.52 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.32
Log Po/w (XLOGP3) : 1.89
Log Po/w (WLOGP) : 5.49
Log Po/w (MLOGP) : 3.66
Log Po/w (SILICOS-IT) : 3.63
Consensus Log Po/w : 3.2

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.91
Solubility : 0.325 mg/ml ; 0.00122 mol/l
Class : Soluble
Log S (Ali) : -2.41
Solubility : 1.05 mg/ml ; 0.00393 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.34
Solubility : 0.0123 mg/ml ; 0.000046 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.17

Safety of [ 832-53-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3265
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 832-53-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 832-53-1 ]
  • Downstream synthetic route of [ 832-53-1 ]

[ 832-53-1 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 363-72-4 ]
  • [ 832-53-1 ]
Reference: [1] Phosphorus and Sulfur and the Related Elements, 1982, vol. 13, p. 189 - 212
  • 2
  • [ 879-06-1 ]
  • [ 832-53-1 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1991, # 7, p. 1071 - 1075
  • 3
  • [ 27918-31-6 ]
  • [ 7722-84-1 ]
  • [ 832-53-1 ]
Reference: [1] Chemische Berichte, [2] Chemische Berichte, 1970, vol. 103, p. 3936 - 3938
[3] , Gmelin Handbook: F: PerFHalOrg.2, 1.3.4, page 137 - 166,
  • 4
  • [ 344-07-0 ]
  • [ 832-53-1 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1991, # 7, p. 1071 - 1075
  • 5
  • [ 771-62-0 ]
  • [ 7722-84-1 ]
  • [ 7782-50-5 ]
  • [ 64-19-7 ]
  • [ 832-53-1 ]
Reference: [1] Journal of the Chemical Society, [2] Journal of the Chemical Society, 1963, p. 3692 - 3703
[3] , Gmelin Handbook: F: PerFHalOrg.2, 1.3.4, page 137 - 166,
  • 6
  • [ 832-53-1 ]
  • [ 75-31-0 ]
  • [ 15572-56-2 ]
Reference: [1] Patent: BE659230, 1965, ,
[2] Chem.Abstr., 1966, vol. 64, # 651e,
[3] , Gmelin Handbook: F: PerFHalOrg.2, 1.3.4, page 137 - 166,
  • 7
  • [ 832-53-1 ]
  • [ 1334493-07-0 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2013, vol. 4, # 11, p. 1102 - 1107
  • 8
  • [ 832-53-1 ]
  • [ 1334493-20-7 ]
  • [ 1334493-07-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 18, p. 5605 - 5609
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