Home Cart 0 Sign in  
X

[ CAS No. 13918-92-8 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

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+
3d Animation Molecule Structure of 13918-92-8
Chemical Structure| 13918-92-8
Chemical Structure| 13918-92-8
Structure of 13918-92-8 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 13918-92-8 ]

Related Doc. of [ 13918-92-8 ]

Alternatived Products of [ 13918-92-8 ]

Product Details of [ 13918-92-8 ]

CAS No. :13918-92-8 MDL No. :MFCD00042481
Formula : C6H3ClF2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :FJSAJUXIHJIAMD-UHFFFAOYSA-N
M.W :212.60 Pubchem ID :2734273
Synonyms :

Calculated chemistry of [ 13918-92-8 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.44
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) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.66
Log Po/w (XLOGP3) : 2.15
Log Po/w (WLOGP) : 3.81
Log Po/w (MLOGP) : 2.38
Log Po/w (SILICOS-IT) : 2.22
Consensus Log Po/w : 2.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.82
Solubility : 0.324 mg/ml ; 0.00153 mol/l
Class : Soluble
Log S (Ali) : -2.68
Solubility : 0.449 mg/ml ; 0.00211 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.5
Solubility : 0.0666 mg/ml ; 0.000313 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.96

Safety of [ 13918-92-8 ]

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 [ 13918-92-8 ]

* 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 [ 13918-92-8 ]
  • Downstream synthetic route of [ 13918-92-8 ]

[ 13918-92-8 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 13918-92-8 ]
  • [ 364-83-0 ]
Reference: [1] Journal of Organic Chemistry, 2014, vol. 79, # 24, p. 12018 - 12032
  • 2
  • [ 372-18-9 ]
  • [ 13918-92-8 ]
Reference: [1] Journal of Medicinal Chemistry, 2003, vol. 46, # 19, p. 3975 - 3984
  • 3
  • [ 1996-44-7 ]
  • [ 13918-92-8 ]
Reference: [1] Green Chemistry, 2017, vol. 19, # 9, p. 2286 - 2295
  • 4
  • [ 367-25-9 ]
  • [ 13918-92-8 ]
Reference: [1] Patent: US4600709, 1986, A,
[2] Journal of Chemical Information and Modeling, 2015, vol. 54, # 12, p. 3404 - 3416
  • 5
  • [ 46020-63-7 ]
  • [ 13918-92-8 ]
Reference: [1] Patent: WO2016/37591, 2016, A1, . Location in patent: Paragraph 00424
  • 6
  • [ 3782-65-8 ]
  • [ 13918-92-8 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1967, vol. 37, p. 149 - 155[2] Zhurnal Obshchei Khimii, 1967, vol. 37, # 1, p. 163 - 170
  • 7
  • [ 26120-88-7 ]
  • [ 13918-92-8 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1967, vol. 37, p. 149 - 155[2] Zhurnal Obshchei Khimii, 1967, vol. 37, # 1, p. 163 - 170
  • 8
  • [ 13918-92-8 ]
  • [ 13656-60-5 ]
Reference: [1] Journal of Medicinal Chemistry, 2003, vol. 46, # 19, p. 3975 - 3984
[2] J. Gen. Chem. USSR (Engl. Transl.), 1967, vol. 37, p. 149 - 155[3] Zhurnal Obshchei Khimii, 1967, vol. 37, # 1, p. 163 - 170
[4] Journal of Chemical Information and Modeling, 2015, vol. 54, # 12, p. 3404 - 3416
  • 9
  • [ 1336-21-6 ]
  • [ 13918-92-8 ]
  • [ 13656-60-5 ]
Reference: [1] Patent: US2002/183362, 2002, A1,
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 13918-92-8 ]

Fluorinated Building Blocks

Chemical Structure| 2905-21-7

[ 2905-21-7 ]

2-Fluorobenzene-1-sulfonyl chloride

Similarity: 0.98

Chemical Structure| 26120-86-5

[ 26120-86-5 ]

2,5-Difluorobenzene-1-sulfonyl chloride

Similarity: 0.97

Chemical Structure| 220227-21-4

[ 220227-21-4 ]

2,4,5-Trifluorobenzene-1-sulfonyl chloride

Similarity: 0.95

Chemical Structure| 175278-08-7

[ 175278-08-7 ]

2,3,4-Trifluorobenzene-1-sulfonyl chloride

Similarity: 0.92

Chemical Structure| 60230-36-6

[ 60230-36-6 ]

2,6-Difluorobenzene-1-sulfonyl chloride

Similarity: 0.92

Aryls

Chemical Structure| 2905-21-7

[ 2905-21-7 ]

2-Fluorobenzene-1-sulfonyl chloride

Similarity: 0.98

Chemical Structure| 26120-86-5

[ 26120-86-5 ]

2,5-Difluorobenzene-1-sulfonyl chloride

Similarity: 0.97

Chemical Structure| 220227-21-4

[ 220227-21-4 ]

2,4,5-Trifluorobenzene-1-sulfonyl chloride

Similarity: 0.95

Chemical Structure| 175278-08-7

[ 175278-08-7 ]

2,3,4-Trifluorobenzene-1-sulfonyl chloride

Similarity: 0.92

Chemical Structure| 60230-36-6

[ 60230-36-6 ]

2,6-Difluorobenzene-1-sulfonyl chloride

Similarity: 0.92

Chlorides

Chemical Structure| 2905-21-7

[ 2905-21-7 ]

2-Fluorobenzene-1-sulfonyl chloride

Similarity: 0.98

Chemical Structure| 26120-86-5

[ 26120-86-5 ]

2,5-Difluorobenzene-1-sulfonyl chloride

Similarity: 0.97

Chemical Structure| 220227-21-4

[ 220227-21-4 ]

2,4,5-Trifluorobenzene-1-sulfonyl chloride

Similarity: 0.95

Chemical Structure| 175278-08-7

[ 175278-08-7 ]

2,3,4-Trifluorobenzene-1-sulfonyl chloride

Similarity: 0.92

Chemical Structure| 60230-36-6

[ 60230-36-6 ]

2,6-Difluorobenzene-1-sulfonyl chloride

Similarity: 0.92