[email protected]
CAS 1821022-18-7 benzyl(R)-2-methyl-2-(methylsulfonyl)pent-4-enoate molecular structure lightbox
CAS RN: 1821022-18-7

benzyl(R)-2-methyl-2-(methylsulfonyl)pent-4-enoate

  • Product code: SSC-082966
GET A QUOTE
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
Request Bulk Quote

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 1821022-18-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1821022-18-7 / benzyl (2R)-2-methyl-2-methylsulfonylpent-4-enoate

Standard CAS: 1821022-18-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1821022-18-7
Multi CAS
No
Molecular Formula
C14H18O4S
Molecular Weight
282.360000
Exact Mass
282.092580
SMILES
C[C@@](CC=C)(C(=O)OCC1=CC=CC=C1)S(=O)(=O)C
InChI
InChI=1S/C14H18O4S/c1-4-10-14(2,19(3,16)17)13(15)18-11-12-8-6-5-7-9-12/h4-9H,1,10-11H2,2-3H3/t14-/m1/s1
InChIKey
IWUXUMPMYUOEIY-CQSZACIVSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
74.3
TPSA
60.44

LogP / Solubility

WLOGP
2.11
MLOGP
1.87
XLogP3
2.3
Consensus LogP
2.09
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
Class (SILICOS-IT)
Poorly 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)
-2.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

Customers Also Viewed

Get In Touch

Contact Us