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CAS 103342-27-4 o-methoxycarbonyl benzyl sulfonyl chloride molecular structure lightbox
CAS RN: 103342-27-4

o-methoxycarbonyl benzyl sulfonyl chloride

  • Product code: SSC-004820
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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 103342-27-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

103342-27-4 / methyl 2-(chlorosulfonylmethyl)benzoate

methyl 2-[(chlorosulfonyl)methyl]benzoate | methyl 2-((chlorosulfonyl)methyl)benzoate | RefChem:813100

Standard CAS: 103342-27-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
103342-27-4
Multi CAS
No
Molecular Formula
C9H9ClO4S
Molecular Weight
248.680000
Exact Mass
247.991008
SMILES
COC(=O)C1=CC=CC=C1CS(=O)(=O)Cl
InChI
InChI=1S/C9H9ClO4S/c1-14-9(11)8-5-3-2-4-7(8)6-15(10,12)13/h2-5H,6H2,1H3
InChIKey
DZNIVKJHYLMSST-UHFFFAOYSA-N
Synonyms
methyl 2-[(chlorosulfonyl)methyl]benzoate methyl 2-((chlorosulfonyl)methyl)benzoate RefChem:813100 817-416-0 o-Methoxycarbonyl benzyl sulfonyl chloride

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
56.26
TPSA
60.44

LogP / Solubility

WLOGP
1.54
MLOGP
1.36
XLogP3
2.3
Consensus LogP
1.73
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
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)
-3.14

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
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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