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CAS 120100-77-8 2-chloro-4-methanesulfonyl-3-[(2,2,2-trifluoroethoxy)methyl]benzoic acid molecular structure lightbox
CAS RN: 120100-77-8

2-chloro-4-methanesulfonyl-3-[(2,2,2-trifluoroethoxy)methyl]benzoic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260529 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: SSC-020886
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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: 100g
  • 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 120100-77-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥95% 0 Out of Stock Shanghai Inquiry

120100-77-8 / 2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoic acid

Benzoic acid, 2-chloro-4-(methylsulfonyl)-3-[(2,2,2-trifluoroethoxy)methyl]- | 2-chloro-4-(methylsulfonyl)-3-[(2,2,2-trifluoroethoxy)methyl]benzoic acid | 2-chloro-4-(methylsulfonyl)-3-((2,2,2-trifluoroethoxy)methyl)benzoic acid

Standard CAS: 120100-77-8 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
120100-77-8
Multi CAS
No
Molecular Formula
C11H10ClF3O5S
Molecular Weight
346.710000
Exact Mass
345.988957
SMILES
CS(=O)(=O)C1=C(C(=C(C=C1)C(=O)O)Cl)COCC(F)(F)F
InChI
InChI=1S/C11H10ClF3O5S/c1-21(18,19)8-3-2-6(10(16)17)9(12)7(8)4-20-5-11(13,14)15/h2-3H,4-5H2,1H3,(H,16,17)
InChIKey
YGMJOCQCLVNPOD-UHFFFAOYSA-N
Synonyms
Benzoic acid, 2-chloro-4-(methylsulfonyl)-3-[(2,2,2-trifluoroethoxy)methyl]- 2-chloro-4-(methylsulfonyl)-3-[(2,2,2-trifluoroethoxy)methyl]benzoic acid 2-chloro-4-(methylsulfonyl)-3-((2,2,2-trifluoroethoxy)methyl)benzoic acid EC 619-779-9 (2-Chloro-4-(methylsulfonyl)-3-((2,2,2-trifluoroethoxy)methyl)benzoic acid)

Physical Properties

Physical Description
Other Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
67.23
TPSA
80.67

LogP / Solubility

WLOGP
2.52
MLOGP
2.24
XLogP3
2.1
Consensus LogP
2.29
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.61
Class (SILICOS-IT)
Slightly 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)
-3.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501

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