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CAS 185739-14-4 2,2-DIFLUOROETHENYL 4-METHYLBENZENE-1-SULFONATE molecular structure lightbox
CAS RN: 185739-14-4

2,2-DIFLUOROETHENYL 4-METHYLBENZENE-1-SULFONATE

  • Product code: SSC-085999
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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, 25g, 0.25g, 10g
  • Available purity: >97%
  • Inventory rows with stock: 6
  • 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 185739-14-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 5 In Stock Beijing Inquiry
5g >97% 5 In Stock Hong Kong Inquiry
0.1g >97% 3 In Stock Shanghai Inquiry
25g >97% 2 In Stock Shanghai Inquiry
0.25g >97% 1 In Stock Beijing Inquiry
10g >97% 1 In Stock Hong Kong Inquiry

185739-14-4 / 2,2-difluoroethenyl 4-methylbenzenesulfonate

Standard CAS: 185739-14-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
185739-14-4
Multi CAS
No
Molecular Formula
C9H8F2O3S
Molecular Weight
234.220000
Exact Mass
234.016222
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC=C(F)F
InChI
InChI=1S/C9H8F2O3S/c1-7-2-4-8(5-3-7)15(12,13)14-6-9(10)11/h2-6H,1H3
InChIKey
ZQLLPWMNXQYESO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
49.75
TPSA
43.37

LogP / Solubility

WLOGP
2.44
MLOGP
2.15
XLogP3
2.4
Consensus LogP
2.33
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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