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CAS 39794-77-9 2-(p-Toluenesulfonyloxy)acetic Acid molecular structure lightbox
CAS RN: 39794-77-9

2-(p-Toluenesulfonyloxy)acetic Acid

Product Availability

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260529 1g In stock Shanghai Inquiry
Batchno.20250624 250mg Out of stock 5-7 business days Inquiry
  • Product code: SSC-147539
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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 39794-77-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

39794-77-9 / 2-(4-methylphenyl)sulfonyloxyacetic acid

Standard CAS: 39794-77-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
39794-77-9
Multi CAS
Yes
Molecular Formula
C9H10O5S
Molecular Weight
230.240000
Exact Mass
230.024895
InChI
InChI=1S/C9H10O5S/c1-7-2-4-8(5-3-7)15(12,13)14-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKey
NSORSORRXHLKQV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
51.95
TPSA
80.67

LogP / Solubility

WLOGP
0.78
MLOGP
0.69
XLogP3
1.2
Consensus LogP
0.89
Log S (ESOL)
-1.79
Class (ESOL)
Soluble
Log S (Ali)
-2.01
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.29
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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