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CAS 1367922-29-9 6-Benzoxazolesulfonyl chloride, 2-(1,1-dimethylethyl)- molecular structure lightbox
CAS RN: 1367922-29-9

6-Benzoxazolesulfonyl chloride, 2-(1,1-dimethylethyl)-

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Batchno.20260113 50mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1367922-29-9
  • Purity/Analytical Methods: >99.0%
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1367922-29-9 / 2-tert-butyl-1,3-benzoxazole-6-sulfonyl chloride

Standard CAS: 1367922-29-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1367922-29-9
Multi CAS
No
Molecular Formula
C11H12ClNO3S
Molecular Weight
273.740000
Exact Mass
273.022642
SMILES
CC(C)(C)C1=NC2=C(O1)C=C(C=C2)S(=O)(=O)Cl
InChI
InChI=1S/C11H12ClNO3S/c1-11(2,3)10-13-8-5-4-7(17(12,14)15)6-9(8)16-10/h4-6H,1-3H3
InChIKey
YOHZOWIJNJRHFO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
65.75
TPSA
60.17

LogP / Solubility

WLOGP
3.05
MLOGP
2.7
XLogP3
3.5
Consensus LogP
3.08
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.09
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.22

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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