4-cyano-2-iodo-6-(trifluoromethylsulfanyl)benzenesulfonyl chloride

C8H2ClF3INO2S2 — CID 118810905

IUPAC4-cyano-2-iodo-6-(trifluoromethylsulfanyl)benzenesulfonyl chloride
SMILESN#Cc1cc(I)c(S(=O)(=O)Cl)c(SC(F)(F)F)c1
InChIInChI=1S/C8H2ClF3INO2S2/c9-18(15,16)7-5(13)1-4(3-14)2-6(7)17-8(10,11)12/h1-2H
InChIKeyCJAQABXCLLHVJA-UHFFFAOYSA-N
MW427.59 g/mol
LogP3.70
Rot. Bonds2

About 4-cyano-2-iodo-6-(trifluoromethylsulfanyl)benzenesulfonyl chloride

4-cyano-2-iodo-6-(trifluoromethylsulfanyl)benzenesulfonyl chloride (PubChem CID 118810905) has the molecular formula C8H2ClF3INO2S2 and a molecular weight of 427.59 g/mol. Its IUPAC name is 4-cyano-2-iodo-6-(trifluoromethylsulfanyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-cyano-2-iodo-6-(trifluoromethylsulfanyl)benzenesulfonyl chloride
PubChem CID118810905
Molecular FormulaC8H2ClF3INO2S2
Molecular Weight427.59 g/mol
Exact Mass426.82
IUPAC Name4-cyano-2-iodo-6-(trifluoromethylsulfanyl)benzenesulfonyl chloride
SMILESN#Cc1cc(I)c(S(=O)(=O)Cl)c(SC(F)(F)F)c1
InChIInChI=1S/C8H2ClF3INO2S2/c9-18(15,16)7-5(13)1-4(3-14)2-6(7)17-8(10,11)12/h1-2H
InChIKeyCJAQABXCLLHVJA-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-cyano-2-iodo-6-methylbenzenesulfonyl chloride
CID 118816132
2-bromo-4-cyano-6-iodobenzenesulfonyl chloride
CID 130663376
4-cyano-3-iodo-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 118833698
4-bromo-5-cyano-2-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 131629561
4-cyano-2-hydroxy-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 118816608
5-cyano-3-iodo-2-methylbenzenesulfonyl chloride
CID 130836807
2-bromo-4-cyano-6-(trifluoromethylsulfanyl)benzoic acid
CID 119006720
3-(chloromethyl)-2-cyano-4-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 134626462
2-chloro-4-cyano-6-fluorobenzenesulfonyl chloride
CID 130996596
6-cyano-3-nitro-2-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 172969856
4-cyano-2-(trifluoromethoxy)-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 118810474
2-bromo-4-cyano-6-(trifluoromethoxy)benzenesulfonyl chloride
CID 131398746

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-iodo-6-(trifluoromethylsulfanyl)benzenesulfonyl chloride?
The IUPAC name of 4-cyano-2-iodo-6-(trifluoromethylsulfanyl)benzenesulfonyl chloride (CID 118810905) is 4-cyano-2-iodo-6-(trifluoromethylsulfanyl)benzenesulfonyl chloride.
What is the SMILES notation for 4-cyano-2-iodo-6-(trifluoromethylsulfanyl)benzenesulfonyl chloride?
The canonical SMILES for 4-cyano-2-iodo-6-(trifluoromethylsulfanyl)benzenesulfonyl chloride is N#Cc1cc(I)c(S(=O)(=O)Cl)c(SC(F)(F)F)c1.
What is the InChIKey of 4-cyano-2-iodo-6-(trifluoromethylsulfanyl)benzenesulfonyl chloride?
The InChIKey is CJAQABXCLLHVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2ClF3INO2S2/c9-18(15,16)7-5(13)1-4(3-14)2-6(7)17-8(10,11)12/h1-2H.
What are the key properties of 4-cyano-2-iodo-6-(trifluoromethylsulfanyl)benzenesulfonyl chloride?
4-cyano-2-iodo-6-(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-2-iodo-6-(trifluoromethylsulfanyl)benzenesulfonyl chloride is sourced from PubChem (CID 118810905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).