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CAS 1272542-23-0 1-Methoxy-3-(pentafluorosulfanyl)benzene molecular structure lightbox
CAS RN: 1272542-23-0

1-Methoxy-3-(pentafluorosulfanyl)benzene

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2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260620 100mg Out of stock Inquiry
Batchno.20250703 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1272542-23-0
  • Purity/Analytical Methods: >99.0%
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1272542-23-0 / pentafluoro-(3-methoxyphenyl)-lambda6-sulfane

Standard CAS: 1272542-23-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1272542-23-0
Multi CAS
No
Molecular Formula
C7H7F5OS
Molecular Weight
234.190000
Exact Mass
234.013777
SMILES
COC1=CC(=CC=C1)S(F)(F)(F)(F)F
InChI
InChI=1S/C7H7F5OS/c1-13-6-3-2-4-7(5-6)14(8,9,10,11)12/h2-5H,1H3
InChIKey
AQYKUTZKSQCGIC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
44.39
TPSA
9.23

LogP / Solubility

WLOGP
4.35
MLOGP
3.83
XLogP3
5.6
Consensus LogP
4.59
Log S (ESOL)
-4.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.03
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-1.06

Drug-likeness / Medicinal Chemistry

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

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