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CAS 15452-89-8 2,2′-Sulfonylbis(4-tert-octylphenol) molecular structure lightbox
CAS RN: 15452-89-8

2,2′-Sulfonylbis(4-tert-octylphenol)

  • Product code: SSC-063821
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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: ≥96%
  • 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 15452-89-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥96% 0 Out of Stock Beijing Inquiry

15452-89-8 / 2-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenol

Standard CAS: 15452-89-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
15452-89-8
Multi CAS
No
Molecular Formula
C28H42O4S
Molecular Weight
474.700000
Exact Mass
474.280381
SMILES
CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)S(=O)(=O)C2=C(C=CC(=C2)C(C)(C)CC(C)(C)C)O
InChI
InChI=1S/C28H42O4S/c1-25(2,3)17-27(7,8)19-11-13-21(29)23(15-19)33(31,32)24-16-20(12-14-22(24)30)28(9,10)18-26(4,5)6/h11-16,29-30H,17-18H2,1-10H3
InChIKey
LMTGYJHIOQZSAA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.57
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
135.86
TPSA
74.6

LogP / Solubility

WLOGP
7.36
MLOGP
6.51
XLogP3
9.9
Consensus LogP
7.92
Log S (ESOL)
-7.29
Class (ESOL)
Insoluble
Log S (Ali)
-8.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.57
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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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