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CAS 1220695-06-6 Cyclobutylmethanesulfonyl chloride molecular structure lightbox
CAS RN: 1220695-06-6

Cyclobutylmethanesulfonyl chloride

  • Product code: SSC-024997
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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 1220695-06-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1220695-06-6 / cyclobutylmethanesulfonyl chloride

Standard CAS: 1220695-06-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1220695-06-6
Multi CAS
No
Molecular Formula
C5H9ClO2S
Molecular Weight
168.640000
Exact Mass
168.001178
SMILES
C1CC(C1)CS(=O)(=O)Cl
InChI
InChI=1S/C5H9ClO2S/c6-9(7,8)4-5-2-1-3-5/h5H,1-4H2
InChIKey
PWKSOBWFPCITKW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
36.98
TPSA
34.14

LogP / Solubility

WLOGP
1.36
MLOGP
1.19
XLogP3
1.7
Consensus LogP
1.42
Log S (ESOL)
-1.61
Class (ESOL)
Soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.12
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)
-2.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, and P501

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