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

C8H2Cl2F3NO2S2 — CID 118850922

IUPAC4-chloro-2-cyano-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride
SMILESN#Cc1c(S(=O)(=O)Cl)ccc(Cl)c1SC(F)(F)F
InChIInChI=1S/C8H2Cl2F3NO2S2/c9-5-1-2-6(18(10,15)16)4(3-14)7(5)17-8(11,12)13/h1-2H
InChIKeyPKGFCKMHJUSAIT-UHFFFAOYSA-N
MW336.14 g/mol
LogP3.75
Rot. Bonds2

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

4-chloro-2-cyano-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride (PubChem CID 118850922) has the molecular formula C8H2Cl2F3NO2S2 and a molecular weight of 336.14 g/mol. Its IUPAC name is 4-chloro-2-cyano-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-chloro-2-cyano-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride
PubChem CID118850922
Molecular FormulaC8H2Cl2F3NO2S2
Molecular Weight336.14 g/mol
Exact Mass334.89
IUPAC Name4-chloro-2-cyano-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride
SMILESN#Cc1c(S(=O)(=O)Cl)ccc(Cl)c1SC(F)(F)F
InChIInChI=1S/C8H2Cl2F3NO2S2/c9-5-1-2-6(18(10,15)16)4(3-14)7(5)17-8(11,12)13/h1-2H
InChIKeyPKGFCKMHJUSAIT-UHFFFAOYSA-N
XLogP3.75
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.14
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-cyano-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride?
The IUPAC name of 4-chloro-2-cyano-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride (CID 118850922) is 4-chloro-2-cyano-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride.
What is the SMILES notation for 4-chloro-2-cyano-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride?
The canonical SMILES for 4-chloro-2-cyano-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride is N#Cc1c(S(=O)(=O)Cl)ccc(Cl)c1SC(F)(F)F.
What is the InChIKey of 4-chloro-2-cyano-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride?
The InChIKey is PKGFCKMHJUSAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2Cl2F3NO2S2/c9-5-1-2-6(18(10,15)16)4(3-14)7(5)17-8(11,12)13/h1-2H.
What are the key properties of 4-chloro-2-cyano-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride?
4-chloro-2-cyano-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride has a molecular weight of 336.14 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-cyano-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride is sourced from PubChem (CID 118850922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).