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CAS 1197193-45-5 3-Chloro-4-(methylsulfonyl)benzoic Acid molecular structure lightbox
CAS RN: 1197193-45-5

3-Chloro-4-(methylsulfonyl)benzoic Acid

  • Product code: SSC-020446
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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, 5g, 0.1g, 0.25g, 10g, 25g
  • 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 1197193-45-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 2 In Stock Hong Kong Inquiry
5g >97% 2 In Stock Beijing Inquiry
0.1g >97% 1 In Stock Beijing Inquiry
0.25g >97% 1 In Stock Beijing Inquiry
10g >97% 1 In Stock Shenzhen Inquiry
25g >97% 0 Out of Stock Beijing Inquiry

1197193-45-5 / 3-chloro-4-methylsulfonylbenzoic acid

3-CHLORO-4-(METHYLSULFONYL)BENZOIC ACID | 3-chloro-4-methylsulfonylbenzoic acid | MFCD13191622

Standard CAS: 1197193-45-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1197193-45-5
Multi CAS
No
Molecular Formula
C8H7ClO4S
Molecular Weight
234.660000
Exact Mass
233.975358
SMILES
CS(=O)(=O)C1=C(C=C(C=C1)C(=O)O)Cl
InChI
InChI=1S/C8H7ClO4S/c1-14(12,13)7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)
InChIKey
HBBPBQPKQRWCBA-UHFFFAOYSA-N
Synonyms
3-CHLORO-4-(METHYLSULFONYL)BENZOIC ACID 3-chloro-4-methylsulfonylbenzoic acid MFCD13191622 3-Chloro-4-(methylsulfonyl)-benzoic Acid Benzoic acid, 3-chloro-4-(methylsulfonyl)-

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.52
TPSA
71.44

LogP / Solubility

WLOGP
1.44
MLOGP
1.27
XLogP3
1.3
Consensus LogP
1.34
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
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)
-3.13

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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