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CAS 20779-13-9 Dimethyl 1,5-Naphthalenedisulfonate molecular structure lightbox
CAS RN: 20779-13-9

Dimethyl 1,5-Naphthalenedisulfonate

  • Product code: SSC-097768
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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: 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 20779-13-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥98% 0 Out of Stock Shanghai Inquiry

20779-13-9 / dimethyl naphthalene-1,5-disulfonate

Standard CAS: 20779-13-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20779-13-9
Multi CAS
No
Molecular Formula
C12H12O6S2
Molecular Weight
316.400000
Exact Mass
316.007530
SMILES
COS(=O)(=O)C1=CC=CC2=C1C=CC=C2S(=O)(=O)OC
InChI
InChI=1S/C12H12O6S2/c1-17-19(13,14)11-7-3-6-10-9(11)5-4-8-12(10)20(15,16)18-2/h3-8H,1-2H3
InChIKey
HCXPJMZQMWIBMO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
72.34
TPSA
86.74

LogP / Solubility

WLOGP
1.51
MLOGP
1.34
XLogP3
1.7
Consensus LogP
1.52
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.58

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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