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CAS 108318-75-8 2-(CHLOROSULFONYL)-4-METHOXYBENZOIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 108318-75-8

2-(CHLOROSULFONYL)-4-METHOXYBENZOIC ACID METHYL ESTER

  • Product code: SSC-009676
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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 108318-75-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

108318-75-8 / methyl 2-chlorosulfonyl-4-methoxybenzoate

methyl 2-(chlorosulfonyl)-4-methoxybenzoate | DTXSID60548933 | RefChem:353918

Standard CAS: 108318-75-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
108318-75-8
Multi CAS
No
Molecular Formula
C9H9ClO5S
Molecular Weight
264.680000
Exact Mass
263.985922
SMILES
COC1=CC(=C(C=C1)C(=O)OC)S(=O)(=O)Cl
InChI
InChI=1S/C9H9ClO5S/c1-14-6-3-4-7(9(11)15-2)8(5-6)16(10,12)13/h3-5H,1-2H3
InChIKey
OJRCIKNACBOQPP-UHFFFAOYSA-N
Synonyms
methyl 2-(chlorosulfonyl)-4-methoxybenzoate DTXSID60548933 RefChem:353918 DTXCID40499717 823-663-5

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
57.37
TPSA
69.67

LogP / Solubility

WLOGP
1.41
MLOGP
1.25
XLogP3
2.4
Consensus LogP
1.69
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.91
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)
-3.33

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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