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CAS 117954-70-8 1-(Toluene-4-sulfonyl)-1H-pyrrole-3-carbaldehyde molecular structure lightbox
CAS RN: 117954-70-8

1-(Toluene-4-sulfonyl)-1H-pyrrole-3-carbaldehyde

  • Product code: SSC-017809
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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: 1g
  • 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 117954-70-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

117954-70-8 / 1-(4-methylphenyl)sulfonylpyrrole-3-carbaldehyde

1-TOSYL-1H-PYRROLE-3-CARBALDEHYDE | DTXSID10438971 | RefChem:235503

Standard CAS: 117954-70-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
117954-70-8
Multi CAS
No
Molecular Formula
C12H11NO3S
Molecular Weight
249.290000
Exact Mass
249.045964
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C=CC(=C2)C=O
InChI
InChI=1S/C12H11NO3S/c1-10-2-4-12(5-3-10)17(15,16)13-7-6-11(8-13)9-14/h2-9H,1H3
InChIKey
UJCPINMMJOQEOT-UHFFFAOYSA-N
Synonyms
1-TOSYL-1H-PYRROLE-3-CARBALDEHYDE DTXSID10438971 RefChem:235503 DTXCID70389793 1-(Toluene-4-sulfonyl)-1H-pyrrole-3-carbaldehyde

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
63.58
TPSA
56.14

LogP / Solubility

WLOGP
1.85
MLOGP
1.63
XLogP3
1.7
Consensus LogP
1.73
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.17
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.93

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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