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CAS 51904-91-7 5-chlorosulphonyl-2-anisic acid molecular structure lightbox
CAS RN: 51904-91-7

5-chlorosulphonyl-2-anisic acid

  • Product code: SSC-158940
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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: ＞97%
  • 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 51904-91-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

51904-91-7 / 5-chlorosulfonyl-2-methoxybenzoic acid

Standard CAS: 51904-91-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
51904-91-7
Multi CAS
Yes
Molecular Formula
C8H7CLO5S
Molecular Weight
250.660000
Exact Mass
249.970272
InChI
InChI=1S/C8H7ClO5S/c1-14-7-3-2-5(15(9,12)13)4-6(7)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey
OUBZCDOQEMLMAB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
52.99
TPSA
80.67

LogP / Solubility

WLOGP
1.32
MLOGP
1.17
XLogP3
1.2
Consensus LogP
1.23
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.31

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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