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CAS 66952-49-6 Methasulfocarb molecular structure lightbox
CAS RN: 66952-49-6

Methasulfocarb

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251114 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS66952-49-6
  • Purity/Analytical Methods: >99.0%
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66952-49-6 / [4-(methylcarbamoylsulfanyl)phenyl] methanesulfonate

Standard CAS: 66952-49-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
66952-49-6
Multi CAS
Yes
Molecular Formula
C9H11NO4S2
Molecular Weight
261.300000
Exact Mass
261.012950
InChI
InChI=1S/C9H11NO4S2/c1-10-9(11)15-8-5-3-7(4-6-8)14-16(2,12)13/h3-6H,1-2H3,(H,10,11)
InChIKey
IXJOSTZEBSTPAG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
62.23
TPSA
72.47

LogP / Solubility

WLOGP
1.46
MLOGP
1.29
XLogP3
1.6
Consensus LogP
1.45
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.28

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

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