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CAS 1006487-19-9 1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonyl chloride molecular structure lightbox
CAS RN: 1006487-19-9

1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonyl chloride

  • Product code: SSC-001317
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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 1006487-19-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1006487-19-9 / 1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonyl chloride

1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonyl chloride | RefChem:420140 | 831-390-8

Standard CAS: 1006487-19-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1006487-19-9
Multi CAS
No
Molecular Formula
C5H4ClF3N2O2S
Molecular Weight
248.610000
Exact Mass
247.963411
SMILES
C1=C(C=NN1CC(F)(F)F)S(=O)(=O)Cl
InChI
InChI=1S/C5H4ClF3N2O2S/c6-14(12,13)4-1-10-11(2-4)3-5(7,8)9/h1-2H,3H2
InChIKey
APYOSJHRHDKPEH-UHFFFAOYSA-N
Synonyms
1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonyl chloride RefChem:420140 831-390-8 1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonyl chloride MFCD08696567

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
41.32
TPSA
51.96

LogP / Solubility

WLOGP
1.37
MLOGP
1.21
XLogP3
1.3
Consensus LogP
1.29
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
Class (SILICOS-IT)
Moderately 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)
-3.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
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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