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CAS 120100-04-1 METHYL 2-CHLORO-3-METHYL-4-METHYLSULFONYLBENZOATE molecular structure lightbox
CAS RN: 120100-04-1

METHYL 2-CHLORO-3-METHYL-4-METHYLSULFONYLBENZOATE

  • Product code: SSC-020884
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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: 0.25g
  • 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 120100-04-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

120100-04-1 / methyl 2-chloro-3-methyl-4-methylsulfonylbenzoate

METHYL 2-CHLORO-3-METHYL-4-METHYLSULFONYLBENZOATE | METHYL 2-CHLORO-4-METHANESULFONYL-3-METHYLBENZOATE | Methyl 2-Chloro-3-methyl-4-(methylsulfonyl)benzoate

Standard CAS: 120100-04-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
120100-04-1
Multi CAS
No
Molecular Formula
C10H11ClO4S
Molecular Weight
262.710000
Exact Mass
262.006658
SMILES
CC1=C(C=CC(=C1Cl)C(=O)OC)S(=O)(=O)C
InChI
InChI=1S/C10H11ClO4S/c1-6-8(16(3,13)14)5-4-7(9(6)11)10(12)15-2/h4-5H,1-3H3
InChIKey
BBWCBPYXCNCYAT-UHFFFAOYSA-N
Synonyms
METHYL 2-CHLORO-3-METHYL-4-METHYLSULFONYLBENZOATE METHYL 2-CHLORO-4-METHANESULFONYL-3-METHYLBENZOATE Methyl 2-Chloro-3-methyl-4-(methylsulfonyl)benzoate MFCD09955579 SCHEMBL4268094

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
60.64
TPSA
60.44

LogP / Solubility

WLOGP
1.84
MLOGP
1.63
XLogP3
2
Consensus LogP
1.82
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.13
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)
-3.02

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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