[email protected]
CAS 123359-42-2 Sulfobromophthalein sodium molecular structure lightbox
CAS RN: 123359-42-2

Sulfobromophthalein sodium

Product Availability

Available package options are listed below.

1 package records0 with current stock
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250715 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS123359-42-2
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

123359-42-2 / disodium;2-hydroxy-5-[(Z)-(4-oxo-3-sulfonatocyclohexa-2,5-dien-1-ylidene)-(2,3,4,5-tetrabromo-6-carboxyphenyl)methyl]benzenesulfonate;hydrate

Standard CAS: 123359-42-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
123359-42-2
Multi CAS
No
Molecular Formula
C20H10Br4Na2O11S2
Molecular Weight
856.000000
Exact Mass
855.615240
SMILES
C1=CC(=C(C=C1/C(=C/2\C=CC(=O)C(=C2)S(=O)(=O)[O-])/C3=C(C(=C(C(=C3Br)Br)Br)Br)C(=O)O)S(=O)(=O)[O-])O.O.[Na+].[Na+]
InChI
InChI=1S/C20H10Br4O10S2.2Na.H2O/c21-16-14(15(20(27)28)17(22)19(24)18(16)23)13(7-1-3-9(25)11(5-7)35(29,30)31)8-2-4-10(26)12(6-8)36(32,33)34;;;/h1-6,25H,(H,27,28)(H,29,30,31)(H,32,33,34);;;1H2/q;2*+1;/p-2/b13-8-;;;
InChIKey
SUFRDISKSMWQGX-MDRPGQOLSA-L

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
12
Rotatable bonds
5
H-bond acceptors
9
H-bond donors
2
Molar refractivity
141.83
TPSA
220.5

LogP / Solubility

WLOGP
-2.4
MLOGP
-2.04
XLogP3
-2.4
Consensus LogP
-2.28
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.83
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
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)
-9.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

Customers Also Viewed

Get In Touch

Contact Us