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CAS 151258-36-5 4-Methyl-3-(trifluoroMethyl)benzene-1-sulfonyl chloride molecular structure lightbox
CAS RN: 151258-36-5

4-Methyl-3-(trifluoroMethyl)benzene-1-sulfonyl chloride

  • Product code: SSC-061132
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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 151258-36-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

151258-36-5 / 4-methyl-3-(trifluoromethyl)benzenesulfonyl chloride

Standard CAS: 151258-36-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
151258-36-5
Multi CAS
No
Molecular Formula
C8H6ClF3O2S
Molecular Weight
258.650000
Exact Mass
257.972913
SMILES
CC1=C(C=C(C=C1)S(=O)(=O)Cl)C(F)(F)F
InChI
InChI=1S/C8H6ClF3O2S/c1-5-2-3-6(15(9,13)14)4-7(5)8(10,11)12/h2-4H,1H3
InChIKey
QDMYYKYFUZKZKK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
49.22
TPSA
34.14

LogP / Solubility

WLOGP
2.94
MLOGP
2.6
XLogP3
3.2
Consensus LogP
2.91
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.9
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)
-2.21

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501

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