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CAS 22958-99-2 [4-(CHLOROSULFONYL)PHENYL]ACETICACID molecular structure lightbox
CAS RN: 22958-99-2

[4-(CHLOROSULFONYL)PHENYL]ACETICACID

  • Product code: SSC-111614
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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: 1g
  • Available purity: ≥95%
  • 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 22958-99-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

22958-99-2 / 2-(4-chlorosulfonylphenyl)acetic acid

Standard CAS: 22958-99-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
22958-99-2
Multi CAS
No
Molecular Formula
C8H7ClO4S
Molecular Weight
234.660000
Exact Mass
233.975358
SMILES
C1=CC(=CC=C1CC(=O)O)S(=O)(=O)Cl
InChI
InChI=1S/C8H7ClO4S/c9-14(12,13)7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey
FQSSPHAFXLRJBR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
50.82
TPSA
71.44

LogP / Solubility

WLOGP
1.24
MLOGP
1.1
XLogP3
2.1
Consensus LogP
1.48
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.58
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.27

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501

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