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CAS 1155985-73-1 5-Chlorosulfonyl-2-fluoro-benzoic acid ethyl ester molecular structure lightbox
CAS RN: 1155985-73-1

5-Chlorosulfonyl-2-fluoro-benzoic acid ethyl ester

  • Product code: SSC-015359
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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 1155985-73-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1155985-73-1 / ethyl 5-chlorosulfonyl-2-fluorobenzoate

ethyl 5-(chlorosulfonyl)-2-fluorobenzoate | RefChem:595594 | 872-845-0

Standard CAS: 1155985-73-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1155985-73-1
Multi CAS
No
Molecular Formula
C9H8ClFO4S
Molecular Weight
266.670000
Exact Mass
265.981586
SMILES
CCOC(=O)C1=C(C=CC(=C1)S(=O)(=O)Cl)F
InChI
InChI=1S/C9H8ClFO4S/c1-2-15-9(12)7-5-6(16(10,13)14)3-4-8(7)11/h3-5H,2H2,1H3
InChIKey
BMQDSKFCJIXCIF-UHFFFAOYSA-N
Synonyms
ethyl 5-(chlorosulfonyl)-2-fluorobenzoate RefChem:595594 872-845-0 ethyl 5-chlorosulfonyl-2-fluorobenzoate MFCD12169093

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
55.4
TPSA
60.44

LogP / Solubility

WLOGP
1.93
MLOGP
1.71
XLogP3
2.3
Consensus LogP
1.98
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
Class (SILICOS-IT)
Poorly 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)
-2.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
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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