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CAS 1186663-49-9 2-Methyl-3-(methylsulfonyl)benzoic Acid molecular structure lightbox
CAS RN: 1186663-49-9

2-Methyl-3-(methylsulfonyl)benzoic Acid

  • Product code: SSC-018582
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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: 0.1g, 0.25g, 1g, 5g
  • 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 1186663-49-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 0 Out of Stock Shanghai Inquiry
0.25g >97% 0 Out of Stock Shenzhen Inquiry
1g >97% 0 Out of Stock Beijing Inquiry
5g >97% 0 Out of Stock Hong Kong Inquiry

1186663-49-9 / 2-methyl-3-methylsulfonylbenzoic acid

2-METHYL-3-(METHYLSULFONYL)BENZOIC ACID | 2-methyl-3-methylsulfonylbenzoic acid | MFCD12828710

Standard CAS: 1186663-49-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1186663-49-9
Multi CAS
No
Molecular Formula
C9H10O4S
Molecular Weight
214.240000
Exact Mass
214.029980
SMILES
CC1=C(C=CC=C1S(=O)(=O)C)C(=O)O
InChI
InChI=1S/C9H10O4S/c1-6-7(9(10)11)4-3-5-8(6)14(2,12)13/h3-5H,1-2H3,(H,10,11)
InChIKey
WMALKKDIJHZYRM-UHFFFAOYSA-N
Synonyms
2-METHYL-3-(METHYLSULFONYL)BENZOIC ACID 2-methyl-3-methylsulfonylbenzoic acid MFCD12828710 2-Methyl-3-(methylsulfonyl)benzoicAcid 3-methanesulfonyl-2-methylbenzoic acid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.25
TPSA
71.44

LogP / Solubility

WLOGP
1.1
MLOGP
0.97
XLogP3
1.1
Consensus LogP
1.06
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.11
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.2
Class (SILICOS-IT)
Moderately 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)
-3.25

Drug-likeness / Medicinal Chemistry

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

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