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CAS 117632-84-5 1-(Trifluoromethanesulfonyl)-1H-benzotriazole molecular structure lightbox
CAS RN: 117632-84-5

1-(Trifluoromethanesulfonyl)-1H-benzotriazole

  • Product code: SSC-017472
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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 117632-84-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

117632-84-5 / 1-(trifluoromethylsulfonyl)benzotriazole

1-(Trifluoromethanesulfonyl)-1H-benzotriazole | RefChem:428789 | 834-772-2

Standard CAS: 117632-84-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
117632-84-5
Multi CAS
No
Molecular Formula
C7H4F3N3O2S
Molecular Weight
251.190000
Exact Mass
250.997632
SMILES
C1=CC=C2C(=C1)N=NN2S(=O)(=O)C(F)(F)F
InChI
InChI=1S/C7H4F3N3O2S/c8-7(9,10)16(14,15)13-6-4-2-1-3-5(6)11-12-13/h1-4H
InChIKey
QTTZLMGXPHZYKR-UHFFFAOYSA-N
Synonyms
1-(Trifluoromethanesulfonyl)-1H-benzotriazole RefChem:428789 834-772-2 1-(Trifluoromethyl)sulphonyl-1H-benzotriazole 1-((Trifluoromethyl)sulfonyl)-1H-benzo[d][1,2,3]triazole

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
47.9
TPSA
64.85

LogP / Solubility

WLOGP
1.13
MLOGP
1
XLogP3
2
Consensus LogP
1.38
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.35
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)
-3.45

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)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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