4-cyano-3-iodo-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride

C8H2ClF3INO2S2 — CID 118833698

IUPAC4-cyano-3-iodo-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride
SMILESN#Cc1c(I)cc(S(=O)(=O)Cl)cc1SC(F)(F)F
InChIInChI=1S/C8H2ClF3INO2S2/c9-18(15,16)4-1-6(13)5(3-14)7(2-4)17-8(10,11)12/h1-2H
InChIKeyFHPCYMKLUXYPJB-UHFFFAOYSA-N
MW427.59 g/mol
LogP3.70
Rot. Bonds2

About 4-cyano-3-iodo-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride

4-cyano-3-iodo-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride (PubChem CID 118833698) has the molecular formula C8H2ClF3INO2S2 and a molecular weight of 427.59 g/mol. Its IUPAC name is 4-cyano-3-iodo-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-cyano-3-iodo-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride
PubChem CID118833698
Molecular FormulaC8H2ClF3INO2S2
Molecular Weight427.59 g/mol
Exact Mass426.82
IUPAC Name4-cyano-3-iodo-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride
SMILESN#Cc1c(I)cc(S(=O)(=O)Cl)cc1SC(F)(F)F
InChIInChI=1S/C8H2ClF3INO2S2/c9-18(15,16)4-1-6(13)5(3-14)7(2-4)17-8(10,11)12/h1-2H
InChIKeyFHPCYMKLUXYPJB-UHFFFAOYSA-N
XLogP3.70
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-(Trifluoromethylsulphonyl)benzonitrile
CID 2777824
4-Trifluoromethanesulfonylmethanesulfonyl-benzonitrile
CID 10710290
N-[(4-cyanophenyl)-methyl-oxo-lambda6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide
CID 177855017
2,4,6-Tris(trifluoromethylsulfonyl)benzonitrile
CID 12586091
2-Fluoro-4-trifluoromethanesulfonylbenzonitrile
CID 22648524
2-(Trifluoromethylsulfonyl)benzonitrile
CID 23154342
4-(Methylsulfonyl)-3-(trifluoromethyl)benzonitrile
CID 45933716
2-(4-Cyano-2,3,5-trifluorophenyl)sulfonyl-1,1,2,2-tetrafluoroethanesulfonyl chloride
CID 57751318
Lithium 2-(4-cyano-2,3,5-trifluorophenyl)sulfonyl-1,1,2,2-tetrafluoroethanesulfonate
CID 57751324
2-(4-Cyano-2,3,5-trifluorophenyl)sulfanyl-1,1,2,2-tetrafluoroethanesulfonyl chloride
CID 57751418
4-Cyano-3-cyanosulfinyl-2,5-difluorobenzenesulfonic acid
CID 88902057
4-[Bis(trifluoromethylsulfonyl)methylsulfonyl]benzonitrile
CID 89343184

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-iodo-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride?
The IUPAC name of 4-cyano-3-iodo-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride (CID 118833698) is 4-cyano-3-iodo-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride.
What is the SMILES notation for 4-cyano-3-iodo-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride?
The canonical SMILES for 4-cyano-3-iodo-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride is N#Cc1c(I)cc(S(=O)(=O)Cl)cc1SC(F)(F)F.
What is the InChIKey of 4-cyano-3-iodo-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride?
The InChIKey is FHPCYMKLUXYPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2ClF3INO2S2/c9-18(15,16)4-1-6(13)5(3-14)7(2-4)17-8(10,11)12/h1-2H.
What are the key properties of 4-cyano-3-iodo-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride?
4-cyano-3-iodo-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride has a molecular weight of 427.59 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-iodo-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride is sourced from PubChem (CID 118833698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).