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CAS 119591-34-3 6-Iodo-1,2-benzoisothiazole-3(2H)-one1,1-dioxide molecular structure lightbox
CAS RN: 119591-34-3

6-Iodo-1,2-benzoisothiazole-3(2H)-one1,1-dioxide

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260107 25mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: LINI905109
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119591-34-3 / 6-iodo-1,1-dioxo-1,2-benzothiazol-3-one

1,2-Benzisothiazol-3(2H)-one, 6-iodo-, 1,1-dioxide | MFCD12405555 | 6-iodo-1,2-benzisothiazol-3-(2H)-one 1,1-dioxide

Standard CAS: 119591-34-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
119591-34-3
Multi CAS
No
Molecular Formula
C7H4INO3S
Molecular Weight
309.080000
Exact Mass
308.895660
SMILES
C1=CC2=C(C=C1I)S(=O)(=O)NC2=O
InChI
InChI=1S/C7H4INO3S/c8-4-1-2-5-6(3-4)13(11,12)9-7(5)10/h1-3H,(H,9,10)
InChIKey
FUCBTVUAKSGITP-UHFFFAOYSA-N
Synonyms
1,2-Benzisothiazol-3(2H)-one, 6-iodo-, 1,1-dioxide MFCD12405555 6-iodo-1,2-benzisothiazol-3-(2H)-one 1,1-dioxide 6-iodo-1,1-dioxo-1,2-benzothiazol-3-one 6-Iodobenzo[d]isothiazol-3(2H)-one 1,1-dioxide

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.81
TPSA
63.24

LogP / Solubility

WLOGP
0.72
MLOGP
0.65
XLogP3
1.6
Consensus LogP
0.99
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.27
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)
-4.09

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

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