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CAS 519056-61-2 [4-(TERT-BUTYL)PHENYL]METHANESULFONYL CHLORIDE molecular structure lightbox
CAS RN: 519056-61-2

[4-(TERT-BUTYL)PHENYL]METHANESULFONYL CHLORIDE

  • Product code: SSC-158947
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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 519056-61-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Hong Kong Inquiry

519056-61-2 / (4-tert-butylphenyl)methanesulfonyl chloride

Standard CAS: 519056-61-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
519056-61-2
Multi CAS
Yes
Molecular Formula
C11H15CLO2S
Molecular Weight
246.750000
Exact Mass
246.048129
InChI
InChI=1S/C11H15ClO2S/c1-11(2,3)10-6-4-9(5-7-10)8-15(12,13)14/h4-7H,8H2,1-3H3
InChIKey
NEJDUPGGBSPJLG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
63.62
TPSA
34.14

LogP / Solubility

WLOGP
3.05
MLOGP
2.69
XLogP3
3.6
Consensus LogP
3.11
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.04
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.06

Drug-likeness / Medicinal Chemistry

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

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