![CAS 23602-98-4 DIBENZO[B,D]FURAN-2-SULFONYL CHLORIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/23602-98-4.gif)
CAS RN: 23602-98-4
DIBENZO[B,D]FURAN-2-SULFONYL CHLORIDE
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS23602-98-4
- Purity/Analytical Methods: >99.0%
23602-98-4 / dibenzofuran-2-sulfonyl chloride
Basic Information
CAS
23602-98-4
Multi CAS
No
Molecular Formula
C12H7ClO3S
Molecular Weight
266.700000
Exact Mass
265.980443
SMILES
C1=CC=C2C(=C1)C3=C(O2)C=CC(=C3)S(=O)(=O)Cl
InChI
InChI=1S/C12H7ClO3S/c13-17(14,15)8-5-6-12-10(7-8)9-3-1-2-4-11(9)16-12/h1-7H
InChIKey
ULCKEERECJMLHP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
13
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
66.76
TPSA
47.28
LogP / Solubility
WLOGP
3.51
MLOGP
3.1
XLogP3
4.1
Consensus LogP
3.57
Log S (ESOL)
-4.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.43
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)
-1.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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