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CAS 214532-29-3 methyl 3-[bis(methylsulfonyl)amino]thiophene-2-carboxylate molecular structure lightbox
CAS RN: 214532-29-3

methyl 3-[bis(methylsulfonyl)amino]thiophene-2-carboxylate

  • Product code: SSC-102865
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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 214532-29-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

214532-29-3 / methyl 3-[bis(methylsulfonyl)amino]thiophene-2-carboxylate

Standard CAS: 214532-29-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
214532-29-3
Multi CAS
No
Molecular Formula
C8H11NO6S3
Molecular Weight
313.400000
Exact Mass
312.974851
SMILES
COC(=O)C1=C(C=CS1)N(S(=O)(=O)C)S(=O)(=O)C
InChI
InChI=1S/C8H11NO6S3/c1-15-8(10)7-6(4-5-16-7)9(17(2,11)12)18(3,13)14/h4-5H,1-3H3
InChIKey
QFHYFRBXBMBHHW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
7
Molar refractivity
67.83
TPSA
97.82

LogP / Solubility

WLOGP
0.26
MLOGP
0.24
XLogP3
0.5
Consensus LogP
0.33
Log S (ESOL)
-1.89
Class (ESOL)
Soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
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)
-4.45

Drug-likeness / Medicinal Chemistry

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

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