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CAS 1236120-02-7 N-[(11bS)-2,6-bis[3,5-bis(trifluoromethyl)phenyl]-4-oxidodinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl]-1,1,1-trifluoro-Methanesulfonamide molecular structure lightbox
CAS RN: 1236120-02-7

N-[(11bS)-2,6-bis[3,5-bis(trifluoromethyl)phenyl]-4-oxidodinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl]-1,1,1-trifluoro-Methanesulfonamide

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4 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250130 5mg / 25mg / 100mg / 250mg Confirm by inquiry Shandong Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260309 100mg In stock Shanghai Inquiry
Batchno.20260519 1g In stock Shanghai Inquiry
Batchno.20250813 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1236120-02-7
  • Purity/Analytical Methods: >99.0%
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1236120-02-7 / N-[10,16-bis[3,5-bis(trifluoromethyl)phenyl]-13-oxo-12,14-dioxa-13lambda5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]-1,1,1-trifluoromethanesulfonamide

Standard CAS: 1236120-02-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1236120-02-7
Multi CAS
No
Molecular Formula
C37H17F15NO5PS
Molecular Weight
903.500000
Exact Mass
903.032553
SMILES
C1=CC=C2C(=C1)C=C(C3=C2C4=C(C(=CC5=CC=CC=C54)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F)OP(=O)(O3)NS(=O)(=O)C(F)(F)F)C7=CC(=CC(=C7)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C37H17F15NO5PS/c38-33(39,40)21-9-19(10-22(15-21)34(41,42)43)27-13-17-5-1-3-7-25(17)29-30-26-8-4-2-6-18(26)14-28(20-11-23(35(44,45)46)16-24(12-20)36(47,48)49)32(30)58-59(54,57-31(27)29)53-60(55,56)37(50,51)52/h1-16H,(H,53,54)
InChIKey
JUOIJQDZNFIXIF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
60
Aromatic heavy atom count
32
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
184.74
TPSA
81.7

LogP / Solubility

WLOGP
13.39
MLOGP
11.87
XLogP3
12.6
Consensus LogP
12.62
Log S (ESOL)
-14.01
Class (ESOL)
Insoluble
Log S (Ali)
-16.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.12
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.27

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
6

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