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CAS 1029612-18-7 Methyl (Z)-3-(p-Toluenesulfonyloxy)but-2-enoate molecular structure lightbox
CAS RN: 1029612-18-7

Methyl (Z)-3-(p-Toluenesulfonyloxy)but-2-enoate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250818 200mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: SSC-004306
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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 1029612-18-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1029612-18-7 / methyl (Z)-3-(4-methylphenyl)sulfonyloxybut-2-enoate

Methyl (2E)-3-[[(4-methylphenyl)sulfonyl]oxy]-2-butenoate | Methyl (2E)-3-(((4-methylphenyl)sulfonyl)oxy)-2-butenoate | RefChem:352937

Standard CAS: 1029612-18-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1029612-18-7
Multi CAS
Yes
Molecular Formula
C12H14O5S
Molecular Weight
270.300000
Exact Mass
270.056195
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O/C(=C\C(=O)OC)/C
InChI
InChI=1S/C12H14O5S/c1-9-4-6-11(7-5-9)18(14,15)17-10(2)8-12(13)16-3/h4-8H,1-3H3/b10-8-
InChIKey
QBENOPMVGLDWSB-NTMALXAHSA-N
Synonyms
Methyl (2E)-3-[[(4-methylphenyl)sulfonyl]oxy]-2-butenoate Methyl (2E)-3-(((4-methylphenyl)sulfonyl)oxy)-2-butenoate RefChem:352937 DTXSID901197584 (2E)-3-[[(4-Methylphenyl)sulfonyl]oxy]-2-butenoic Acid Methyl Ester

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
65.22
TPSA
69.67

LogP / Solubility

WLOGP
1.78
MLOGP
1.57
XLogP3
2.2
Consensus LogP
1.85
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
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)
-3.11

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
1.5

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