CAS RN: 61494-52-8
1-PYRENESULFONYL CHLORIDE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260618 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS61494-52-8
- Purity/Analytical Methods: >99.0%
61494-52-8 / pyrene-1-sulfonyl chloride
Basic Information
CAS
61494-52-8
Multi CAS
No
Molecular Formula
C16H9CLO2S
Molecular Weight
300.800000
Exact Mass
300.001178
InChI
InChI=1S/C16H9ClO2S/c17-20(18,19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H
InChIKey
YTFLOMYZTLUWHX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
16
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
83.18
TPSA
34.14
LogP / Solubility
WLOGP
4.51
MLOGP
3.98
XLogP3
5.1
Consensus LogP
4.53
Log S (ESOL)
-5.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.48
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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