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CAS 188114-91-2 SODIUM 4-(T-BUTYLCARBONYLOXY)-BENZENSULFONATE molecular structure lightbox
CAS RN: 188114-91-2

SODIUM 4-(T-BUTYLCARBONYLOXY)-BENZENSULFONATE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251127 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-087493
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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: 5g
  • 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 188114-91-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

188114-91-2 / sodium 4-(2,2-dimethylpropanoyloxy)benzenesulfonate

Standard CAS: 188114-91-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
188114-91-2
Multi CAS
No
Molecular Formula
C11H13NaO5S
Molecular Weight
280.270000
Exact Mass
280.038139
SMILES
CC(C)(C)C(=O)OC1=CC=C(C=C1)S(=O)(=O)[O-].[Na+]
InChI
InChI=1S/C11H14O5S.Na/c1-11(2,3)10(12)16-8-4-6-9(7-5-8)17(13,14)15;/h4-7H,1-3H3,(H,13,14,15);/q;+1/p-1
InChIKey
YJWRXNUCTLGRAC-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
59.5
TPSA
83.5

LogP / Solubility

WLOGP
-1.45
MLOGP
-1.27
XLogP3
-1.45
Consensus LogP
-1.39
Log S (ESOL)
-0.78
Class (ESOL)
Very soluble
Log S (Ali)
-0.81
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.52
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.46

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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