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CAS 69816-03-1 2-Thiophenecarboxylicacid,5-(chlorosulfonyl)-,methylester(9CI) molecular structure lightbox
CAS RN: 69816-03-1

2-Thiophenecarboxylicacid,5-(chlorosulfonyl)-,methylester(9CI)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250812 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS69816-03-1
  • Purity/Analytical Methods: >99.0%
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69816-03-1 / methyl 5-chlorosulfonylthiophene-2-carboxylate

Standard CAS: 69816-03-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
69816-03-1
Multi CAS
No
Molecular Formula
C6H5CLO4S2
Molecular Weight
240.700000
Exact Mass
239.931779
InChI
InChI=1S/C6H5ClO4S2/c1-11-6(8)4-2-3-5(12-4)13(7,9)10/h2-3H,1H3
InChIKey
ZYROAJKOQOLJBE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
48.7
TPSA
60.44

LogP / Solubility

WLOGP
1.46
MLOGP
1.29
XLogP3
2.1
Consensus LogP
1.62
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.68
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)
-3.15

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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