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CAS 446847-82-1 BENZOIC ACID, 4-[(CHLOROSULFONYL)METHYL]-, ETHYL ESTER molecular structure lightbox
CAS RN: 446847-82-1

BENZOIC ACID, 4-[(CHLOROSULFONYL)METHYL]-, ETHYL ESTER

  • Product code: SSC-152710
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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 446847-82-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shanghai Inquiry

446847-82-1 / ethyl 4-(chlorosulfonylmethyl)benzoate

Standard CAS: 446847-82-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
446847-82-1
Multi CAS
No
Molecular Formula
C10H11CLO4S
Molecular Weight
262.710000
Exact Mass
262.006658
InChI
InChI=1S/C10H11ClO4S/c1-2-15-10(12)9-5-3-8(4-6-9)7-16(11,13)14/h3-6H,2,7H2,1H3
InChIKey
QIYYMJAPJWLWKV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
60.88
TPSA
60.44

LogP / Solubility

WLOGP
1.93
MLOGP
1.71
XLogP3
2.1
Consensus LogP
1.91
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
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)
-2.95

Drug-likeness / Medicinal Chemistry

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

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