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CAS 1672665-55-2 Benzonitrile, 3-[[2,3-dihydro-7-(methylsulfonyl)-1-oxo-1H-inden-4-yl]oxy]-5-fluoro- molecular structure lightbox
CAS RN: 1672665-55-2

Benzonitrile, 3-[[2,3-dihydro-7-(methylsulfonyl)-1-oxo-1H-inden-4-yl]oxy]-5-fluoro-

  • Product code: SSC-072952
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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 1672665-55-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1672665-55-2 / 3-fluoro-5-[(7-methylsulfonyl-1-oxo-2,3-dihydroinden-4-yl)oxy]benzonitrile

Standard CAS: 1672665-55-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1672665-55-2
Multi CAS
No
Molecular Formula
C17H12FNO4S
Molecular Weight
345.300000
Exact Mass
345.047107
SMILES
CS(=O)(=O)C1=C2C(=C(C=C1)OC3=CC(=CC(=C3)C#N)F)CCC2=O
InChI
InChI=1S/C17H12FNO4S/c1-24(21,22)16-5-4-15(13-2-3-14(20)17(13)16)23-12-7-10(9-19)6-11(18)8-12/h4-8H,2-3H2,1H3
InChIKey
XGYIJGDJXHHLNZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
83.39
TPSA
84.23

LogP / Solubility

WLOGP
3.02
MLOGP
2.68
XLogP3
2.3
Consensus LogP
2.67
Log S (ESOL)
-4.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.77
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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