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CAS 25638-17-9 Butylnaphtalenesulfonic Acid Sodium Salt molecular structure lightbox
CAS RN: 25638-17-9

Butylnaphtalenesulfonic Acid Sodium Salt

  • Product code: SSC-121794
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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: 100g
  • Available purity: ≥95%
  • 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 25638-17-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥95% 0 Out of Stock Shanghai Inquiry

25638-17-9 / sodium 4-butylnaphthalene-1-sulfinate

Standard CAS: 25638-17-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25638-17-9
Multi CAS
No
Molecular Formula
C14H15NaO2S
Molecular Weight
270.320000
Exact Mass
270.069045
SMILES
CCCCC1=CC=C(C2=CC=CC=C12)S(=O)[O-].[Na+]
InChI
InChI=1S/C14H16O2S.Na/c1-2-3-6-11-9-10-14(17(15)16)13-8-5-4-7-12(11)13;/h4-5,7-10H,2-3,6H2,1H3,(H,15,16);/q;+1/p-1
InChIKey
PXULKTYSTJSKFK-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
10
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
69.75
TPSA
40.13

LogP / Solubility

WLOGP
0.42
MLOGP
0.38
XLogP3
0.42
Consensus LogP
0.41
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-2.08
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.25
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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