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CAS 152218-31-0 Benzenesulfonic acid, 3-nitro-, [(2S)-2-methyloxiranyl]methyl ester molecular structure lightbox
CAS RN: 152218-31-0

Benzenesulfonic acid, 3-nitro-, [(2S)-2-methyloxiranyl]methyl ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260112 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS152218-31-0
  • Purity/Analytical Methods: >99.0%
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152218-31-0 / [(2S)-2-methyloxiran-2-yl]methyl 3-nitrobenzenesulfonate

Standard CAS: 152218-31-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
152218-31-0
Multi CAS
No
Molecular Formula
C10H11NO6S
Molecular Weight
273.260000
Exact Mass
273.030708
SMILES
C[C@]1(CO1)COS(=O)(=O)C2=CC=CC(=C2)[N+](=O)[O-]
InChI
InChI=1S/C10H11NO6S/c1-10(6-16-10)7-17-18(14,15)9-4-2-3-8(5-9)11(12)13/h2-5H,6-7H2,1H3/t10-/m0/s1
InChIKey
HDTDGVNYXDYKSO-JTQLQIEISA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
6
Molar refractivity
60.59
TPSA
99.04

LogP / Solubility

WLOGP
1.09
MLOGP
0.97
XLogP3
0.9
Consensus LogP
0.99
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
Class (SILICOS-IT)
Moderately 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)
-3.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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