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CAS 1016516-68-9 2-Fluoro-4-Methoxybenzenesulfonyl Chloride molecular structure lightbox
CAS RN: 1016516-68-9

2-Fluoro-4-Methoxybenzenesulfonyl Chloride

  • Product code: SSC-002483
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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: 0.25g, 1g, 5g
  • 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 1016516-68-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

1016516-68-9 / 2-fluoro-4-methoxybenzenesulfonyl chloride

2-FLUORO-4-METHOXYBENZENE-1-SULFONYL CHLORIDE | RefChem:472370 | 836-218-5

Standard CAS: 1016516-68-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1016516-68-9
Multi CAS
Yes
Molecular Formula
C7H6ClFO3S
Molecular Weight
224.640000
Exact Mass
223.971021
SMILES
COC1=CC(=C(C=C1)S(=O)(=O)Cl)F
InChI
InChI=1S/C7H6ClFO3S/c1-12-5-2-3-7(6(9)4-5)13(8,10)11/h2-4H,1H3
InChIKey
PFWTYPSGDVPOPQ-UHFFFAOYSA-N
Synonyms
2-FLUORO-4-METHOXYBENZENE-1-SULFONYL CHLORIDE RefChem:472370 836-218-5 2-fluoro-4-methoxybenzenesulfonyl chloride MFCD09803246

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
45.99
TPSA
43.37

LogP / Solubility

WLOGP
1.76
MLOGP
1.55
XLogP3
2
Consensus LogP
1.77
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
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)
-2.84

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 Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P403+P233, P405, and P501

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