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CAS 106904-09-0 2-chloro-3-(Methylsulfonyl)benzoic acid molecular structure lightbox
CAS RN: 106904-09-0

2-chloro-3-(Methylsulfonyl)benzoic acid

  • Product code: SSC-008396
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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 106904-09-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

106904-09-0 / 2-chloro-3-methyl-4-methylsulfonylbenzoic acid

2-Chloro-3-methyl-4-(methylsulfonyl)benzoic acid | EC 600-786-0 | RefChem:468712

Standard CAS: 106904-09-0 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
106904-09-0
Multi CAS
Yes
Molecular Formula
C9H9ClO4S
Molecular Weight
248.680000
Exact Mass
247.991008
SMILES
CC1=C(C=CC(=C1Cl)C(=O)O)S(=O)(=O)C
InChI
InChI=1S/C9H9ClO4S/c1-5-7(15(2,13)14)4-3-6(8(5)10)9(11)12/h3-4H,1-2H3,(H,11,12)
InChIKey
RRFGGUXLGOVPOP-UHFFFAOYSA-N
Synonyms
2-Chloro-3-methyl-4-(methylsulfonyl)benzoic acid EC 600-786-0 RefChem:468712 600-786-0 2-chloro-3-methyl-4-methylsulfonylbenzoic acid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.26
TPSA
71.44

LogP / Solubility

WLOGP
1.75
MLOGP
1.55
XLogP3
1.7
Consensus LogP
1.67
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
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)
-2.99

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 5 of 5 companies. For more detailed information, please visit ECHA C&L website.

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