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CAS 27979-92-6 tert-Butyl (3-(Methylsulfonyl)phenyl)carbaMate molecular structure lightbox
CAS RN: 27979-92-6

tert-Butyl (3-(Methylsulfonyl)phenyl)carbaMate

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260617 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS27979-92-6
  • Purity/Analytical Methods: >99.0%
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27979-92-6 / tert-butyl N-(3-methylsulfonylphenyl)carbamate

Standard CAS: 27979-92-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
27979-92-6
Multi CAS
No
Molecular Formula
C12H17NO4S
Molecular Weight
271.330000
Exact Mass
271.087829
SMILES
CC(C)(C)OC(=O)NC1=CC(=CC=C1)S(=O)(=O)C
InChI
InChI=1S/C12H17NO4S/c1-12(2,3)17-11(14)13-9-6-5-7-10(8-9)18(4,15)16/h5-8H,1-4H3,(H,13,14)
InChIKey
AXEGULZAMUURHN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
69.41
TPSA
72.47

LogP / Solubility

WLOGP
2.44
MLOGP
2.15
XLogP3
1.8
Consensus LogP
2.13
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
Class (SILICOS-IT)
Poorly 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)
-2.64

Drug-likeness / Medicinal Chemistry

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

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