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CAS 1261852-46-3 2-Methyl-5-(trifluoromethoxy)benzenesulfonylchloride molecular structure lightbox
CAS RN: 1261852-46-3

2-Methyl-5-(trifluoromethoxy)benzenesulfonylchloride

  • Product code: SSC-032991
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: 95%+
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1261852-46-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g 95%+ 0 Out of Stock Shenzhen Inquiry

1261852-46-3 / 2-methyl-5-(trifluoromethoxy)benzenesulfonyl chloride

Standard CAS: 1261852-46-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1261852-46-3
Multi CAS
No
Molecular Formula
C8H6ClF3O3S
Molecular Weight
274.650000
Exact Mass
273.967827
SMILES
CC1=C(C=C(C=C1)OC(F)(F)F)S(=O)(=O)Cl
InChI
InChI=1S/C8H6ClF3O3S/c1-5-2-3-6(15-8(10,11)12)4-7(5)16(9,13)14/h2-4H,1H3
InChIKey
GUMMDXAWVBRQPV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
50.9
TPSA
43.37

LogP / Solubility

WLOGP
2.82
MLOGP
2.49
XLogP3
3.5
Consensus LogP
2.94
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
Class (SILICOS-IT)
Slightly soluble

ADME

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)
-2.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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