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CAS 1189-71-5 Chlorosulfonyl Isocyanate molecular structure lightbox
CAS RN: 1189-71-5

Chlorosulfonyl Isocyanate

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  • Product code: ICTC0886
  • Purity/Analytical Methods: >98.0%(GC)
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1189-71-5 / N-(oxomethylidene)sulfamoyl chloride

Chlorosulfonyl isocyanate | Sulfuryl chloride isocyanate | Chlorosulfonylisocyanate

Standard CAS: 1189-71-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1189-71-5
Multi CAS
Yes
Molecular Formula
CClNO3S
Molecular Weight
141.530000
Exact Mass
140.928742
SMILES
C(=NS(=O)(=O)Cl)=O
InChI
InChI=1S/CClNO3S/c2-7(5,6)3-1-4
InChIKey
WRJWRGBVPUUDLA-UHFFFAOYSA-N
Synonyms
Chlorosulfonyl isocyanate Sulfuryl chloride isocyanate Chlorosulfonylisocyanate Chlorosulphonyl isocyanate [(CHLOROSULFONYL)IMINO]METHANONE

Computed Properties

Structural Parameters

Heavy atom count
7
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
22.89
TPSA
63.57

LogP / Solubility

WLOGP
-0.19
MLOGP
-0.18
XLogP3
1.5
Consensus LogP
0.38
Log S (ESOL)
-0.53
Class (ESOL)
Very soluble
Log S (Ali)
-0.58
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.54
Class (SILICOS-IT)
Very 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)
-3.72

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Acute Toxic Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (15.9%): Harmful in contact with skin [Warning Acute toxicity, dermal] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H330 (27.3%): Fatal if inhaled [Danger Acute toxicity, inhalation] H332 (15.9%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P233, P260, P261, P264, P270, P271, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P342+P316, P362+P364, P363, P403, P403+P233, P405, and P501

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