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CAS 1186663-65-9 3-Methyl-4-(methylsulfonyl)benzoic Acid molecular structure lightbox
CAS RN: 1186663-65-9

3-Methyl-4-(methylsulfonyl)benzoic Acid

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250613 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: SSC-018595
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 0.1g, 0.25g, 5g, 10g
  • Available purity: >97%
  • Inventory rows with stock: 5
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1186663-65-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 4 In Stock Shenzhen Inquiry
0.1g >97% 3 In Stock Hong Kong Inquiry
0.25g >97% 3 In Stock Shenzhen Inquiry
5g >97% 3 In Stock Shanghai Inquiry
10g >97% 3 In Stock Beijing Inquiry

1186663-65-9 / 3-methyl-4-methylsulfonylbenzoic acid

3-METHYL-4-(METHYLSULFONYL)BENZOIC ACID | 3-methyl-4-methylsulfonylbenzoic acid | MFCD12828714

Standard CAS: 1186663-65-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1186663-65-9
Multi CAS
No
Molecular Formula
C9H10O4S
Molecular Weight
214.240000
Exact Mass
214.029980
SMILES
CC1=C(C=CC(=C1)C(=O)O)S(=O)(=O)C
InChI
InChI=1S/C9H10O4S/c1-6-5-7(9(10)11)3-4-8(6)14(2,12)13/h3-5H,1-2H3,(H,10,11)
InChIKey
JVBNILACPMFONW-UHFFFAOYSA-N
Synonyms
3-METHYL-4-(METHYLSULFONYL)BENZOIC ACID 3-methyl-4-methylsulfonylbenzoic acid MFCD12828714 3-methyl-4-methylsulfonyl-benzoic acid 4-methanesulfonyl-3-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
0.5
Consensus LogP
0.86
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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