4-cyano-2-iodo-5-(trifluoromethyl)benzenesulfonyl chloride

C8H2ClF3INO2S — CID 118805308

IUPAC4-cyano-2-iodo-5-(trifluoromethyl)benzenesulfonyl chloride
SMILESN#Cc1cc(I)c(S(=O)(=O)Cl)cc1C(F)(F)F
InChIInChI=1S/C8H2ClF3INO2S/c9-17(15,16)7-2-5(8(10,11)12)4(3-14)1-6(7)13/h1-2H
InChIKeyZKRJJNQMJOVNSF-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.11
Rot. Bonds1

About 4-cyano-2-iodo-5-(trifluoromethyl)benzenesulfonyl chloride

4-cyano-2-iodo-5-(trifluoromethyl)benzenesulfonyl chloride (PubChem CID 118805308) has the molecular formula C8H2ClF3INO2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 4-cyano-2-iodo-5-(trifluoromethyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-cyano-2-iodo-5-(trifluoromethyl)benzenesulfonyl chloride
PubChem CID118805308
Molecular FormulaC8H2ClF3INO2S
Molecular Weight395.53 g/mol
Exact Mass394.85
IUPAC Name4-cyano-2-iodo-5-(trifluoromethyl)benzenesulfonyl chloride
SMILESN#Cc1cc(I)c(S(=O)(=O)Cl)cc1C(F)(F)F
InChIInChI=1S/C8H2ClF3INO2S/c9-17(15,16)7-2-5(8(10,11)12)4(3-14)1-6(7)13/h1-2H
InChIKeyZKRJJNQMJOVNSF-UHFFFAOYSA-N
XLogP3.11
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-2-iodo-5-(trifluoromethyl)benzenesulfonamide
CID 154727788
4-cyano-5-iodo-2-(trifluoromethyl)benzenesulfonyl chloride
CID 118844890
N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]ethanesulfonamide
CID 171678543
4-(2-chloroacetyl)-5-iodo-2-(trifluoromethyl)benzonitrile
CID 171024904
3-cyano-4-methyl-5-(trifluoromethyl)benzenesulfonyl chloride
CID 131253709
5-iodo-2-(trifluoromethyl)benzonitrile
CID 66762150
4-cyano-3-fluoro-2-(trifluoromethyl)benzenesulfonyl chloride
CID 118839285
4-cyano-2-fluoro-3-(trifluoromethyl)benzenesulfonyl chloride
CID 118816589
3-bromo-4-cyano-2-(trifluoromethyl)benzenesulfonyl chloride
CID 131414611
4-cyano-5-iodo-2-methoxybenzenesulfonyl chloride
CID 118828012
2-bromo-4-cyano-3-(trifluoromethyl)benzenesulfonyl chloride
CID 131414583
(2R)-3-bromo-N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 137405499

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-iodo-5-(trifluoromethyl)benzenesulfonyl chloride?
The IUPAC name of 4-cyano-2-iodo-5-(trifluoromethyl)benzenesulfonyl chloride (CID 118805308) is 4-cyano-2-iodo-5-(trifluoromethyl)benzenesulfonyl chloride.
What is the SMILES notation for 4-cyano-2-iodo-5-(trifluoromethyl)benzenesulfonyl chloride?
The canonical SMILES for 4-cyano-2-iodo-5-(trifluoromethyl)benzenesulfonyl chloride is N#Cc1cc(I)c(S(=O)(=O)Cl)cc1C(F)(F)F.
What is the InChIKey of 4-cyano-2-iodo-5-(trifluoromethyl)benzenesulfonyl chloride?
The InChIKey is ZKRJJNQMJOVNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2ClF3INO2S/c9-17(15,16)7-2-5(8(10,11)12)4(3-14)1-6(7)13/h1-2H.
What are the key properties of 4-cyano-2-iodo-5-(trifluoromethyl)benzenesulfonyl chloride?
4-cyano-2-iodo-5-(trifluoromethyl)benzenesulfonyl chloride has a molecular weight of 395.53 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-iodo-5-(trifluoromethyl)benzenesulfonyl chloride is sourced from PubChem (CID 118805308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).