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CAS 81114-41-2 1-(phenylsulfonyl)indoline molecular structure lightbox
CAS RN: 81114-41-2

1-(phenylsulfonyl)indoline

  • Product code: SSC-189665
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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 81114-41-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

81114-41-2 / 1-(benzenesulfonyl)-2,3-dihydroindole

Standard CAS: 81114-41-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
81114-41-2
Multi CAS
No
Molecular Formula
C14H13NO2S
Molecular Weight
259.330000
Exact Mass
259.066700
InChI
InChI=1S/C14H13NO2S/c16-18(17,13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)15/h1-9H,10-11H2
InChIKey
AVIIJCYFOVAPRK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
71.12
TPSA
37.38

LogP / Solubility

WLOGP
2.44
MLOGP
2.15
XLogP3
2.7
Consensus LogP
2.43
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.57

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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