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CAS 70836-98-5 (S)-2-(TOLUENE-4-SULFONYLOXY)-PROPIONIC ACID molecular structure lightbox
CAS RN: 70836-98-5

(S)-2-(TOLUENE-4-SULFONYLOXY)-PROPIONIC ACID

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250417 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS70836-98-5
  • Purity/Analytical Methods: >99.0%
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70836-98-5 / 2-(4-methylphenyl)sulfonyloxypropanoic acid

Standard CAS: 70836-98-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
70836-98-5
Multi CAS
Yes
Molecular Formula
C10H12O5S
Molecular Weight
244.270000
Exact Mass
244.040545
InChI
InChI=1S/C10H12O5S/c1-7-3-5-9(6-4-7)16(13,14)15-8(2)10(11)12/h3-6,8H,1-2H3,(H,11,12)/t8-/m0/s1
InChIKey
QXYOROBKCZWFKK-QMMMGPOBSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
56.55
TPSA
80.67

LogP / Solubility

WLOGP
1.17
MLOGP
1.04
XLogP3
1.6
Consensus LogP
1.27
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
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)
-3.38

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
2

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