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CAS 117-22-6 1-Hydroxynaphthalene-8-sulfonic acid molecular structure lightbox
CAS RN: 117-22-6

1-Hydroxynaphthalene-8-sulfonic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250315 100mg / 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS117-22-6
  • Purity/Analytical Methods: >99.0%
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117-22-6 / 8-hydroxynaphthalene-1-sulfonic acid

1-Naphthol-8-sulfonic acid | 1-Naphthalenesulfonic acid, 8-hydroxy- | 1-Hydroxynaphthalene-8-sulfonic acid

Standard CAS: 117-22-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
117-22-6
Multi CAS
Yes
Molecular Formula
C10H8O4S
Molecular Weight
224.230000
Exact Mass
224.014330
SMILES
C1=CC2=C(C(=C1)O)C(=CC=C2)S(=O)(=O)O
InChI
InChI=1S/C10H8O4S/c11-8-5-1-3-7-4-2-6-9(10(7)8)15(12,13)14/h1-6,11H,(H,12,13,14)
InChIKey
ZPLBZGGKAUXTRT-UHFFFAOYSA-N
Synonyms
1-Naphthol-8-sulfonic acid 1-Naphthalenesulfonic acid, 8-hydroxy- 1-Hydroxynaphthalene-8-sulfonic acid Naphtholmonosulfonic acid S 1-Naphthol-8-sulphonic acid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
55.43
TPSA
74.6

LogP / Solubility

WLOGP
1.79
MLOGP
1.58
XLogP3
1.6
Consensus LogP
1.66
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.72
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.82

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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