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CAS 128544-06-9 (S)-(+)-1,1′-Bi-2-naphthyl ditosylate molecular structure lightbox
CAS RN: 128544-06-9

(S)-(+)-1,1′-Bi-2-naphthyl ditosylate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260521 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS128544-06-9
  • Purity/Analytical Methods: >99.0%
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128544-06-9 / [1-[2-(4-methylphenyl)sulfonyloxynaphthalen-1-yl]naphthalen-2-yl] 4-methylbenzenesulfonate

Standard CAS: 128544-06-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
128544-06-9
Multi CAS
No
Molecular Formula
C34H26O6S2
Molecular Weight
594.700000
Exact Mass
594.117081
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C3=CC=CC=C3C=C2)C4=C(C=CC5=CC=CC=C54)OS(=O)(=O)C6=CC=C(C=C6)C
InChI
InChI=1S/C34H26O6S2/c1-23-11-17-27(18-12-23)41(35,36)39-31-21-15-25-7-3-5-9-29(25)33(31)34-30-10-6-4-8-26(30)16-22-32(34)40-42(37,38)28-19-13-24(2)14-20-28/h3-22H,1-2H3
InChIKey
BKYJBVWKVKRIDN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
32
Fraction Csp3
0.06
Rotatable bonds
7
H-bond acceptors
6
Molar refractivity
164.88
TPSA
86.74

LogP / Solubility

WLOGP
7.81
MLOGP
6.92
XLogP3
9
Consensus LogP
7.91
Log S (ESOL)
-8.55
Class (ESOL)
Insoluble
Log S (Ali)
-10.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.85
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.8

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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