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CAS 1005494-36-9 2-(4-methoxy-3-(tosyloxy)benzylthio)acetic acid molecular structure lightbox
CAS RN: 1005494-36-9

2-(4-methoxy-3-(tosyloxy)benzylthio)acetic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260228 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1005494-36-9
  • Purity/Analytical Methods: >99.0%
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1005494-36-9 / 2-[[4-methoxy-3-(4-methylphenyl)sulfonyloxyphenyl]methylsulfanyl]acetic acid

2-(4-Methoxy-3-(tosyloxy)benzylthio)acetic acid | 2-[[4-methoxy-3-(4-methylphenyl)sulfonyloxyphenyl]methylsulfanyl]acetic acid | 2-[({4-methoxy-3-[(4-methylbenzenesulfonyl)oxy]phenyl}methyl)sulfanyl]acetic acid

Standard CAS: 1005494-36-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1005494-36-9
Multi CAS
No
Molecular Formula
C17H18O6S2
Molecular Weight
382.500000
Exact Mass
382.054481
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=CC(=C2)CSCC(=O)O)OC
InChI
InChI=1S/C17H18O6S2/c1-12-3-6-14(7-4-12)25(20,21)23-16-9-13(5-8-15(16)22-2)10-24-11-17(18)19/h3-9H,10-11H2,1-2H3,(H,18,19)
InChIKey
RVBZKOQAMQFCRT-UHFFFAOYSA-N
Synonyms
2-(4-Methoxy-3-(tosyloxy)benzylthio)acetic acid 2-[[4-methoxy-3-(4-methylphenyl)sulfonyloxyphenyl]methylsulfanyl]acetic acid 2-[({4-methoxy-3-[(4-methylbenzenesulfonyl)oxy]phenyl}methyl)sulfanyl]acetic acid SCHEMBL3234731 C17H18O6S2

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
1
Molar refractivity
95.78
TPSA
89.9

LogP / Solubility

WLOGP
3.09
MLOGP
2.74
XLogP3
3.4
Consensus LogP
3.08
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.67
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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