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CAS 1173083-97-0 Ethyl 5-(chlorosulfonyl)-3-methyl-1-benzofuran-2-carboxylate molecular structure lightbox
CAS RN: 1173083-97-0

Ethyl 5-(chlorosulfonyl)-3-methyl-1-benzofuran-2-carboxylate

  • Product code: SSC-017173
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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 1173083-97-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

1173083-97-0 / ethyl 5-chlorosulfonyl-3-methyl-1-benzofuran-2-carboxylate

ETHYL 5-(CHLOROSULFONYL)-3-METHYL-1-BENZOFURAN-2-CARBOXYLATE | DTXSID20657494 | RefChem:344183

Standard CAS: 1173083-97-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1173083-97-0
Multi CAS
No
Molecular Formula
C12H11ClO5S
Molecular Weight
302.730000
Exact Mass
302.001572
SMILES
CCOC(=O)C1=C(C2=C(O1)C=CC(=C2)S(=O)(=O)Cl)C
InChI
InChI=1S/C12H11ClO5S/c1-3-17-12(14)11-7(2)9-6-8(19(13,15)16)4-5-10(9)18-11/h4-6H,3H2,1-2H3
InChIKey
MCRIOEPKQVGQLI-UHFFFAOYSA-N
Synonyms
ETHYL 5-(CHLOROSULFONYL)-3-METHYL-1-BENZOFURAN-2-CARBOXYLATE DTXSID20657494 RefChem:344183 DTXCID20608244 964-264-7

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
69.95
TPSA
73.58

LogP / Solubility

WLOGP
2.85
MLOGP
2.52
XLogP3
3.3
Consensus LogP
2.89
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.35
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.55

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 Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P403+P233, P405, and P501

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