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CAS 1314406-45-5 2-Chloro-6-(MethylsulfonaMido)benzoic Acid molecular structure lightbox
CAS RN: 1314406-45-5

2-Chloro-6-(MethylsulfonaMido)benzoic Acid

  • Product code: SSC-038339
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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: 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 2
  • 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 1314406-45-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 2 In Stock Shenzhen Inquiry
0.25g >95% 2 In Stock Shanghai Inquiry
1g >95% 0 Out of Stock Shenzhen Inquiry

1314406-45-5 / 2-chloro-6-(methanesulfonamido)benzoic acid

Standard CAS: 1314406-45-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1314406-45-5
Multi CAS
No
Molecular Formula
C8H8ClNO4S
Molecular Weight
249.670000
Exact Mass
248.986257
SMILES
CS(=O)(=O)NC1=C(C(=CC=C1)Cl)C(=O)O
InChI
InChI=1S/C8H8ClNO4S/c1-15(13,14)10-6-4-2-3-5(9)7(6)8(11)12/h2-4,10H,1H3,(H,11,12)
InChIKey
OUNMXLSKIJRUNZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
56.88
TPSA
83.47

LogP / Solubility

WLOGP
1.41
MLOGP
1.25
XLogP3
1.6
Consensus LogP
1.42
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.24

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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