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CAS 179400-17-0 5-tert-Butylthiophene-2-sulfonyl chloride molecular structure lightbox
CAS RN: 179400-17-0

5-tert-Butylthiophene-2-sulfonyl chloride

  • Product code: SSC-079922
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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: 5g
  • 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 179400-17-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

179400-17-0 / 5-tert-butylthiophene-2-sulfonyl chloride

Standard CAS: 179400-17-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
179400-17-0
Multi CAS
No
Molecular Formula
C8H11ClO2S2
Molecular Weight
238.800000
Exact Mass
237.988900
SMILES
CC(C)(C)C1=CC=C(S1)S(=O)(=O)Cl
InChI
InChI=1S/C8H11ClO2S2/c1-8(2,3)6-4-5-7(12-6)13(9,10)11/h4-5H,1-3H3
InChIKey
JWHLHIKHBZVZNS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
56.06
TPSA
34.14

LogP / Solubility

WLOGP
2.97
MLOGP
2.62
XLogP3
3.7
Consensus LogP
3.1
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
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)
-2.07

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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