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CAS 244633-31-6 Pentafluorophenyl 4-Nitrobenzenesulfonate molecular structure lightbox
CAS RN: 244633-31-6

Pentafluorophenyl 4-Nitrobenzenesulfonate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251105 1g / 5g / 25g Confirm by inquiry Shanghai, Guangdong Inquiry
  • Product code: SSC-119009
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 10g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 244633-31-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ＞97% 0 Out of Stock Hong Kong Inquiry

244633-31-6 / (2,3,4,5,6-pentafluorophenyl) 4-nitrobenzenesulfonate

Standard CAS: 244633-31-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
244633-31-6
Multi CAS
No
Molecular Formula
C12H4F5NO5S
Molecular Weight
369.220000
Exact Mass
368.973034
SMILES
C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)OC2=C(C(=C(C(=C2F)F)F)F)F
InChI
InChI=1S/C12H4F5NO5S/c13-7-8(14)10(16)12(11(17)9(7)15)23-24(21,22)6-3-1-5(2-4-6)18(19)20/h1-4H
InChIKey
DQKVZFMQPLLPMR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
67.14
TPSA
86.51

LogP / Solubility

WLOGP
3.06
MLOGP
2.71
XLogP3
3.4
Consensus LogP
3.06
Log S (ESOL)
-4.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.08
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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