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CAS 79128-71-5 JDRDODRTERMXSR-UHFFFAOYSA-N molecular structure lightbox
CAS RN: 79128-71-5

JDRDODRTERMXSR-UHFFFAOYSA-N

  • Product code: SSC-188351
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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 79128-71-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

79128-71-5 / methyl 3-(methanesulfonamido)thiophene-2-carboxylate

Standard CAS: 79128-71-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
79128-71-5
Multi CAS
No
Molecular Formula
C7H9NO4S2
Molecular Weight
235.300000
Exact Mass
234.997300
InChI
InChI=1S/C7H9NO4S2/c1-12-7(9)6-5(3-4-13-6)8-14(2,10)11/h3-4,8H,1-2H3
InChIKey
JDRDODRTERMXSR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
54.13
TPSA
72.47

LogP / Solubility

WLOGP
0.91
MLOGP
0.8
XLogP3
1.3
Consensus LogP
1
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.3
Class (SILICOS-IT)
Moderately 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)
-3.51

Drug-likeness / Medicinal Chemistry

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

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