3-(chloromethyl)-2-cyano-4-(trifluoromethylsulfanyl)benzenesulfonyl chloride

C9H4Cl2F3NO2S2 — CID 134626462

IUPAC3-(chloromethyl)-2-cyano-4-(trifluoromethylsulfanyl)benzenesulfonyl chloride
SMILESN#Cc1c(S(=O)(=O)Cl)ccc(SC(F)(F)F)c1CCl
InChIInChI=1S/C9H4Cl2F3NO2S2/c10-3-5-6(4-15)8(19(11,16)17)2-1-7(5)18-9(12,13)14/h1-2H,3H2
InChIKeyBHKKJFLCOZRJHH-UHFFFAOYSA-N
MW350.17 g/mol
LogP3.84
Rot. Bonds3

About 3-(chloromethyl)-2-cyano-4-(trifluoromethylsulfanyl)benzenesulfonyl chloride

3-(chloromethyl)-2-cyano-4-(trifluoromethylsulfanyl)benzenesulfonyl chloride (PubChem CID 134626462) has the molecular formula C9H4Cl2F3NO2S2 and a molecular weight of 350.17 g/mol. Its IUPAC name is 3-(chloromethyl)-2-cyano-4-(trifluoromethylsulfanyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-(chloromethyl)-2-cyano-4-(trifluoromethylsulfanyl)benzenesulfonyl chloride
PubChem CID134626462
Molecular FormulaC9H4Cl2F3NO2S2
Molecular Weight350.17 g/mol
Exact Mass348.90
IUPAC Name3-(chloromethyl)-2-cyano-4-(trifluoromethylsulfanyl)benzenesulfonyl chloride
SMILESN#Cc1c(S(=O)(=O)Cl)ccc(SC(F)(F)F)c1CCl
InChIInChI=1S/C9H4Cl2F3NO2S2/c10-3-5-6(4-15)8(19(11,16)17)2-1-7(5)18-9(12,13)14/h1-2H,3H2
InChIKeyBHKKJFLCOZRJHH-UHFFFAOYSA-N
XLogP3.84
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-cyano-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 118850922
2-[2-(chloromethyl)-6-cyano-3-(trifluoromethylsulfanyl)phenyl]acetic acid
CID 134620000
2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 134618543
4-cyano-2-hydroxy-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 118816608
4-bromo-5-cyano-2-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 131629561
4-cyano-3-iodo-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 118833698
4-cyano-2-methyl-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 131373017
2-cyano-4-ethyl-3-hydroxybenzenesulfonyl chloride
CID 131619507
2-chloro-4-(chloromethyl)-3-cyanobenzenesulfonyl chloride
CID 131523717
3-(bromomethyl)-2-cyano-4-ethylbenzenesulfonyl chloride
CID 131466813
4-cyano-2-(trifluoromethoxy)-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 118810474
4-cyano-2-methoxy-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 118827909

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-2-cyano-4-(trifluoromethylsulfanyl)benzenesulfonyl chloride?
The IUPAC name of 3-(chloromethyl)-2-cyano-4-(trifluoromethylsulfanyl)benzenesulfonyl chloride (CID 134626462) is 3-(chloromethyl)-2-cyano-4-(trifluoromethylsulfanyl)benzenesulfonyl chloride.
What is the SMILES notation for 3-(chloromethyl)-2-cyano-4-(trifluoromethylsulfanyl)benzenesulfonyl chloride?
The canonical SMILES for 3-(chloromethyl)-2-cyano-4-(trifluoromethylsulfanyl)benzenesulfonyl chloride is N#Cc1c(S(=O)(=O)Cl)ccc(SC(F)(F)F)c1CCl.
What is the InChIKey of 3-(chloromethyl)-2-cyano-4-(trifluoromethylsulfanyl)benzenesulfonyl chloride?
The InChIKey is BHKKJFLCOZRJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl2F3NO2S2/c10-3-5-6(4-15)8(19(11,16)17)2-1-7(5)18-9(12,13)14/h1-2H,3H2.
What are the key properties of 3-(chloromethyl)-2-cyano-4-(trifluoromethylsulfanyl)benzenesulfonyl chloride?
3-(chloromethyl)-2-cyano-4-(trifluoromethylsulfanyl)benzenesulfonyl chloride has a molecular weight of 350.17 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-2-cyano-4-(trifluoromethylsulfanyl)benzenesulfonyl chloride is sourced from PubChem (CID 134626462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).