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CAS 612541-12-5 BUTTPARK 873-67 molecular structure lightbox
CAS RN: 612541-12-5

BUTTPARK 873-67

  • Product code: SSC-170043
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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 612541-12-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

612541-12-5 / 2-methoxy-5-(trifluoromethyl)benzenesulfonyl chloride

Standard CAS: 612541-12-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
612541-12-5
Multi CAS
No
Molecular Formula
C8H6CLF3O3S
Molecular Weight
274.650000
Exact Mass
273.967827
InChI
InChI=1S/C8H6ClF3O3S/c1-15-6-3-2-5(8(10,11)12)4-7(6)16(9,13)14/h2-4H,1H3
InChIKey
LMOADGGLIGJXFZ-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
51.03
TPSA
43.37

LogP / Solubility

WLOGP
2.64
MLOGP
2.33
XLogP3
2.8
Consensus LogP
2.59
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.88
Class (SILICOS-IT)
Poorly 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)
-2.52

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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