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CAS 10311-33-8 3-Acetamido-2,4-dimethylbenzenesulfonyl Chloride molecular structure lightbox
CAS RN: 10311-33-8

3-Acetamido-2,4-dimethylbenzenesulfonyl Chloride

  • Product code: SSC-004543
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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: ≥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 10311-33-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Beijing Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

10311-33-8 / 3-acetamido-2,4-dimethylbenzenesulfonyl chloride

3-Acetamido-2,4-dimethylbenzenesulfonyl chloride | MFCD21875866 | BS-35032

Standard CAS: 10311-33-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
10311-33-8
Multi CAS
No
Molecular Formula
C10H12ClNO3S
Molecular Weight
261.730000
Exact Mass
261.022642
SMILES
CC1=C(C(=C(C=C1)S(=O)(=O)Cl)C)NC(=O)C
InChI
InChI=1S/C10H12ClNO3S/c1-6-4-5-9(16(11,14)15)7(2)10(6)12-8(3)13/h4-5H,1-3H3,(H,12,13)
InChIKey
SELBURDMPHBZRW-UHFFFAOYSA-N
Synonyms
3-Acetamido-2,4-dimethylbenzenesulfonyl chloride MFCD21875866 BS-35032 SY270602 3-Acetamido-2,4-dimethylbenzenesulfonylChloride

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
63.26
TPSA
63.24

LogP / Solubility

WLOGP
2.19
MLOGP
1.93
XLogP3
1.9
Consensus LogP
2.01
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.76

Drug-likeness / Medicinal Chemistry

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

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