5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-cyanobenzenesulfonyl chloride

C14H5Cl2F4NO3S — CID 14998336

IUPAC5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-cyanobenzenesulfonyl chloride
SMILESN#Cc1ccc(Oc2c(F)cc(C(F)(F)F)cc2Cl)cc1S(=O)(=O)Cl
InChIInChI=1S/C14H5Cl2F4NO3S/c15-10-3-8(14(18,19)20)4-11(17)13(10)24-9-2-1-7(6-21)12(5-9)25(16,22)23/h1-5H
InChIKeyMHIJCVKRCRXUEW-UHFFFAOYSA-N
MW414.16 g/mol
LogP5.09
Rot. Bonds3

About 5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-cyanobenzenesulfonyl chloride

5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-cyanobenzenesulfonyl chloride (PubChem CID 14998336) has the molecular formula C14H5Cl2F4NO3S and a molecular weight of 414.16 g/mol. Its IUPAC name is 5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-cyanobenzenesulfonyl chloride.

Molecular Properties

Compound Name5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-cyanobenzenesulfonyl chloride
PubChem CID14998336
Molecular FormulaC14H5Cl2F4NO3S
Molecular Weight414.16 g/mol
Exact Mass412.93
IUPAC Name5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-cyanobenzenesulfonyl chloride
SMILESN#Cc1ccc(Oc2c(F)cc(C(F)(F)F)cc2Cl)cc1S(=O)(=O)Cl
InChIInChI=1S/C14H5Cl2F4NO3S/c15-10-3-8(14(18,19)20)4-11(17)13(10)24-9-2-1-7(6-21)12(5-9)25(16,22)23/h1-5H
InChIKeyMHIJCVKRCRXUEW-UHFFFAOYSA-N
XLogP5.09
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.16
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-cyanobenzenesulfonyl chloride?
The IUPAC name of 5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-cyanobenzenesulfonyl chloride (CID 14998336) is 5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-cyanobenzenesulfonyl chloride.
What is the SMILES notation for 5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-cyanobenzenesulfonyl chloride?
The canonical SMILES for 5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-cyanobenzenesulfonyl chloride is N#Cc1ccc(Oc2c(F)cc(C(F)(F)F)cc2Cl)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-cyanobenzenesulfonyl chloride?
The InChIKey is MHIJCVKRCRXUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5Cl2F4NO3S/c15-10-3-8(14(18,19)20)4-11(17)13(10)24-9-2-1-7(6-21)12(5-9)25(16,22)23/h1-5H.
What are the key properties of 5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-cyanobenzenesulfonyl chloride?
5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-cyanobenzenesulfonyl chloride has a molecular weight of 414.16 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-cyanobenzenesulfonyl chloride is sourced from PubChem (CID 14998336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).