CAS RN: 1093215-92-9
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1093215-92-9
- Purity/Analytical Methods: >99.0%
1093215-92-9 / potassium 2-iodo-5-methylbenzenesulfonate
DTXSID00694988 | Potassium 2-iodo-5-methylbenzene-1-sulfonate | RefChem:373690
Basic Information
CAS
1093215-92-9
Multi CAS
Yes
Molecular Formula
C7H6IKO3S
Molecular Weight
336.190000
Exact Mass
335.871940
SMILES
CC1=CC(=C(C=C1)I)S(=O)(=O)[O-].[K+]
InChI
InChI=1S/C7H7IO3S.K/c1-5-2-3-6(8)7(4-5)12(9,10)11;/h2-4H,1H3,(H,9,10,11);/q;+1/p-1
InChIKey
LFQHEPUFDZVNHD-UHFFFAOYSA-M
Synonyms
DTXSID00694988
Potassium 2-iodo-5-methylbenzene-1-sulfonate
RefChem:373690
DTXCID40645737
Potassium 2-iodo-5-methylbenzenesulfonate
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
51.86
TPSA
57.2
LogP / Solubility
WLOGP
-1.49
MLOGP
-1.3
XLogP3
-1.49
Consensus LogP
-1.43
Log S (ESOL)
-1.26
Class (ESOL)
Soluble
Log S (Ali)
-1.24
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.73
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-5.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
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+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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