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CAS 513-12-2 2-(ETHYLSULFONYL)ETHANOL molecular structure lightbox
CAS RN: 513-12-2

2-(ETHYLSULFONYL)ETHANOL

  • Product code: SSC-158150
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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 513-12-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

513-12-2 / 2-ethylsulfonylethanol

Standard CAS: 513-12-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
513-12-2
Multi CAS
No
Molecular Formula
C4H10O3S
Molecular Weight
138.190000
Exact Mass
138.035065
InChI
InChI=1S/C4H10O3S/c1-2-8(6,7)4-3-5/h5H,2-4H2,1H3
InChIKey
LJNDRJPZYNGSKZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
31.41
TPSA
54.37

LogP / Solubility

WLOGP
-0.59
MLOGP
-0.52
XLogP3
-0.7
Consensus LogP
-0.6
Log S (ESOL)
-0.13
Class (ESOL)
Very soluble
Log S (Ali)
-0.27
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.43
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-3.98

Drug-likeness / Medicinal Chemistry

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

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