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CAS 154445-78-0 2,2,4,6,7-Pentamethyldihydrobenzofuran-5-sulfonyl chloride molecular structure lightbox
CAS RN: 154445-78-0

2,2,4,6,7-Pentamethyldihydrobenzofuran-5-sulfonyl chloride

  • Product code: SSC-063755
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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, 5g, 10g, 25g
  • 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 154445-78-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shenzhen Inquiry
5g >95% 0 Out of Stock Shanghai Inquiry
10g >95% 0 Out of Stock Beijing Inquiry
25g >95% 0 Out of Stock Shenzhen Inquiry

154445-78-0 / 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonyl chloride

Standard CAS: 154445-78-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
154445-78-0
Multi CAS
No
Molecular Formula
C13H17ClO3S
Molecular Weight
288.790000
Exact Mass
288.058693
SMILES
CC1=C(C(=C(C2=C1OC(C2)(C)C)C)S(=O)(=O)Cl)C
InChI
InChI=1S/C13H17ClO3S/c1-7-8(2)12(18(14,15)16)9(3)10-6-13(4,5)17-11(7)10/h6H2,1-5H3
InChIKey
HLJKUZUILACRPQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
72.1
TPSA
43.37

LogP / Solubility

WLOGP
3.25
MLOGP
2.87
XLogP3
3.7
Consensus LogP
3.27
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.36
Class (SILICOS-IT)
Slightly 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)
-2.17

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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