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CAS 1261573-04-9 2-Cyano-5-Methoxybenzene-1-sulfonyl chloride molecular structure lightbox
CAS RN: 1261573-04-9

2-Cyano-5-Methoxybenzene-1-sulfonyl chloride

  • Product code: SSC-032645
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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: ＞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 1261573-04-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

1261573-04-9 / 2-cyano-5-methoxybenzenesulfonyl chloride

Standard CAS: 1261573-04-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1261573-04-9
Multi CAS
No
Molecular Formula
C8H6ClNO3S
Molecular Weight
231.660000
Exact Mass
230.975692
SMILES
COC1=CC(=C(C=C1)C#N)S(=O)(=O)Cl
InChI
InChI=1S/C8H6ClNO3S/c1-13-7-3-2-6(5-10)8(4-7)14(9,11)12/h2-4H,1H3
InChIKey
CFOVDTUMIVSQGA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
50.75
TPSA
67.16

LogP / Solubility

WLOGP
1.49
MLOGP
1.32
XLogP3
1.6
Consensus LogP
1.47
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
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)
-3.07

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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