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CAS 1899-93-0 M-TOLUENESULFONYL CHLORIDE molecular structure lightbox
CAS RN: 1899-93-0

M-TOLUENESULFONYL CHLORIDE

  • Product code: SSC-088946
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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: 25g
  • Available purity: ＞97%
  • 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 1899-93-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Beijing Inquiry

1899-93-0 / 3-methylbenzenesulfonyl chloride

Standard CAS: 1899-93-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1899-93-0
Multi CAS
No
Molecular Formula
C7H7ClO2S
Molecular Weight
190.650000
Exact Mass
189.985528
SMILES
CC1=CC(=CC=C1)S(=O)(=O)Cl
InChI
InChI=1S/C7H7ClO2S/c1-6-3-2-4-7(5-6)11(8,9)10/h2-5H,1H3
InChIKey
KFPMLWUKHQMEBU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
44.22
TPSA
34.14

LogP / Solubility

WLOGP
1.92
MLOGP
1.69
XLogP3
2.3
Consensus LogP
1.97
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.61
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)
-2.52

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501

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