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CAS 2540-99-0 5,5′-Sulfonylbis(isobenzofuran-1,3-dione) molecular structure lightbox
CAS RN: 2540-99-0

5,5′-Sulfonylbis(isobenzofuran-1,3-dione)

  • Product code: SSC-121338
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g, 5g, 10g, 25g
  • Available purity: ≥98%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2540-99-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Shanghai Inquiry
5g ≥98% 0 Out of Stock Beijing Inquiry
10g ≥98% 0 Out of Stock Beijing Inquiry
25g ≥98% 0 Out of Stock Beijing Inquiry

2540-99-0 / 5-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione

Standard CAS: 2540-99-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2540-99-0
Multi CAS
No
Molecular Formula
C16H6O8S
Molecular Weight
358.300000
Exact Mass
357.978338
SMILES
C1=CC2=C(C=C1S(=O)(=O)C3=CC4=C(C=C3)C(=O)OC4=O)C(=O)OC2=O
InChI
InChI=1S/C16H6O8S/c17-13-9-3-1-7(5-11(9)15(19)23-13)25(21,22)8-2-4-10-12(6-8)16(20)24-14(10)18/h1-6H
InChIKey
ZHBXLZQQVCDGPA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
8
Molar refractivity
77.83
TPSA
120.88

LogP / Solubility

WLOGP
1.14
MLOGP
1.02
XLogP3
1.5
Consensus LogP
1.22
Log S (ESOL)
-3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.18
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.1

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
3

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