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CAS 1184228-53-2 Benzoic acid, 5-(chlorosulfonyl)-2-(3-methoxypropoxy)- molecular structure lightbox
CAS RN: 1184228-53-2

Benzoic acid, 5-(chlorosulfonyl)-2-(3-methoxypropoxy)-

  • Product code: SSC-018188
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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 1184228-53-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1184228-53-2 / 5-chlorosulfonyl-2-(3-methoxypropoxy)benzoic acid

5-(chlorosulfonyl)-2-(3-methoxypropoxy)benzoic acid | MFCD12876249 | 5-chlorosulfonyl-2-(3-methoxypropoxy)benzoic acid

Standard CAS: 1184228-53-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1184228-53-2
Multi CAS
No
Molecular Formula
C11H13ClO6S
Molecular Weight
308.740000
Exact Mass
308.012137
SMILES
COCCCOC1=C(C=C(C=C1)S(=O)(=O)Cl)C(=O)O
InChI
InChI=1S/C11H13ClO6S/c1-17-5-2-6-18-10-4-3-8(19(12,15)16)7-9(10)11(13)14/h3-4,7H,2,5-6H2,1H3,(H,13,14)
InChIKey
FIPWZPRCXYCXPK-UHFFFAOYSA-N
Synonyms
5-(chlorosulfonyl)-2-(3-methoxypropoxy)benzoic acid MFCD12876249 5-chlorosulfonyl-2-(3-methoxypropoxy)benzoic acid AKOS005936222 SY195055

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
1
Molar refractivity
68.43
TPSA
89.9

LogP / Solubility

WLOGP
1.73
MLOGP
1.53
XLogP3
1.5
Consensus LogP
1.59
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
Class (SILICOS-IT)
Poorly 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)
-3.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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