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CAS 1099660-67-9 methyl 3-(chlorosulfonyl)-4-fluorobenzoate molecular structure lightbox
CAS RN: 1099660-67-9

methyl 3-(chlorosulfonyl)-4-fluorobenzoate

  • Product code: SSC-011223
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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 1099660-67-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1099660-67-9 / methyl 3-chlorosulfonyl-4-fluorobenzoate

methyl 3-(chlorosulfonyl)-4-fluorobenzoate | DTXSID801199082 | Benzoic acid, 3-(chlorosulfonyl)-4-fluoro-, methyl ester

Standard CAS: 1099660-67-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1099660-67-9
Multi CAS
No
Molecular Formula
C8H6ClFO4S
Molecular Weight
252.650000
Exact Mass
251.965936
SMILES
COC(=O)C1=CC(=C(C=C1)F)S(=O)(=O)Cl
InChI
InChI=1S/C8H6ClFO4S/c1-14-8(11)5-2-3-6(10)7(4-5)15(9,12)13/h2-4H,1H3
InChIKey
OUXKMWVLGUQISR-UHFFFAOYSA-N
Synonyms
methyl 3-(chlorosulfonyl)-4-fluorobenzoate DTXSID801199082 Benzoic acid, 3-(chlorosulfonyl)-4-fluoro-, methyl ester RefChem:565769 DTXCID401630294

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
50.78
TPSA
60.44

LogP / Solubility

WLOGP
1.54
MLOGP
1.36
XLogP3
1.9
Consensus LogP
1.6
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
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)
-3.17

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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