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CAS 118591-58-5 2-(2-Hydroxyethoxy)ethyl 4-methylbenzenesulfonate molecular structure lightbox
CAS RN: 118591-58-5

2-(2-Hydroxyethoxy)ethyl 4-methylbenzenesulfonate

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251110 100mg In stock Shanghai, Tianjin Inquiry
Batchno.20250126 1g In stock Shanghai, Tianjin, Chengdu Inquiry
Batchno.20260401 250mg In stock Shanghai, Wuhan, Chengdu Inquiry
Batchno.20260310 5g In stock Shanghai Inquiry
  • Product code: SSC-018437
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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, 0.25g, 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 118591-58-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

118591-58-5 / 2-(2-hydroxyethoxy)ethyl 4-methylbenzenesulfonate

2-(2-Hydroxyethoxy)ethyl 4-methylbenzenesulfonate | DTXSID70460253 | RefChem:453956

Standard CAS: 118591-58-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
118591-58-5
Multi CAS
No
Molecular Formula
C11H16O5S
Molecular Weight
260.310000
Exact Mass
260.071845
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCOCCO
InChI
InChI=1S/C11H16O5S/c1-10-2-4-11(5-3-10)17(13,14)16-9-8-15-7-6-12/h2-5,12H,6-9H2,1H3
InChIKey
KLDLLRZCWYKJBD-UHFFFAOYSA-N
Synonyms
2-(2-Hydroxyethoxy)ethyl 4-methylbenzenesulfonate DTXSID70460253 RefChem:453956 DTXCID60411072 108-872-5

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
1
Molar refractivity
62.22
TPSA
72.83

LogP / Solubility

WLOGP
0.71
MLOGP
0.63
XLogP3
0.6
Consensus LogP
0.65
Log S (ESOL)
-1.7
Class (ESOL)
Soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
Class (SILICOS-IT)
Moderately 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)
-3.8

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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