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CAS 1119454-19-1 Methyl 5-chloro-2-(chlorosulfonyl)benzoate molecular structure lightbox
CAS RN: 1119454-19-1

Methyl 5-chloro-2-(chlorosulfonyl)benzoate

  • Product code: SSC-012424
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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
  • 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 1119454-19-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

1119454-19-1 / methyl 5-chloro-2-chlorosulfonylbenzoate

METHYL 5-CHLORO-2-(CHLOROSULFONYL)BENZOATE | RefChem:816998 | 819-881-5

Standard CAS: 1119454-19-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1119454-19-1
Multi CAS
No
Molecular Formula
C8H6Cl2O4S
Molecular Weight
269.100000
Exact Mass
267.936385
SMILES
COC(=O)C1=C(C=CC(=C1)Cl)S(=O)(=O)Cl
InChI
InChI=1S/C8H6Cl2O4S/c1-14-8(11)6-4-5(9)2-3-7(6)15(10,12)13/h2-4H,1H3
InChIKey
CVFDLVIWIUKZBI-UHFFFAOYSA-N
Synonyms
METHYL 5-CHLORO-2-(CHLOROSULFONYL)BENZOATE RefChem:816998 819-881-5 methyl 5-chloro-2-chlorosulfonylbenzoate SCHEMBL17078006

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
55.83
TPSA
60.44

LogP / Solubility

WLOGP
2.05
MLOGP
1.82
XLogP3
3.5
Consensus LogP
2.46
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
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)
-2.9

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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