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CAS 81842-71-9 TOS-PR-OH molecular structure lightbox
CAS RN: 81842-71-9

TOS-PR-OH

Product Availability

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250720 100mg In stock Shanghai Inquiry
Batchno.20250328 10g In stock Shanghai Inquiry
Batchno.20250129 1g In stock Shanghai, Shenzhen, Tianjin, Wuhan Inquiry
Batchno.20250715 250mg In stock Shanghai, Shenzhen Inquiry
Batchno.20250326 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS81842-71-9
  • Purity/Analytical Methods: >99.0%
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81842-71-9 / 3-hydroxypropyl 4-methylbenzenesulfonate

Standard CAS: 81842-71-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
81842-71-9
Multi CAS
No
Molecular Formula
C10H14O4S
Molecular Weight
230.280000
Exact Mass
230.061280
InChI
InChI=1S/C10H14O4S/c1-9-3-5-10(6-4-9)15(12,13)14-8-2-7-11/h3-6,11H,2,7-8H2,1H3
InChIKey
GMWFPSPTDMITFZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
56.02
TPSA
63.6

LogP / Solubility

WLOGP
1.08
MLOGP
0.96
XLogP3
1.1
Consensus LogP
1.05
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-2.23
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
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)
-3.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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