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CAS 263389-53-3 ISOCYANO(2-METHOXYPHENYL)METHYL-4-METHYLPHENYL SULFONE molecular structure lightbox
CAS RN: 263389-53-3

ISOCYANO(2-METHOXYPHENYL)METHYL-4-METHYLPHENYL SULFONE

  • Product code: SSC-123748
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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: 0.1g
  • 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 263389-53-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry

263389-53-3 / 1-[isocyano-(4-methylphenyl)sulfonylmethyl]-2-methoxybenzene

Standard CAS: 263389-53-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
263389-53-3
Multi CAS
No
Molecular Formula
C16H15NO3S
Molecular Weight
301.400000
Exact Mass
301.077265
SMILES
CC1=CC=C(C=C1)S(=O)(=O)C(C2=CC=CC=C2OC)[N+]#[C-]
InChI
InChI=1S/C16H15NO3S/c1-12-8-10-13(11-9-12)21(18,19)16(17-2)14-6-4-5-7-15(14)20-3/h4-11,16H,1,3H3
InChIKey
BTXVFJYPHAIAST-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
80.7
TPSA
47.73

LogP / Solubility

WLOGP
3.4
MLOGP
3
XLogP3
3
Consensus LogP
3.13
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.92
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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