2-bromo-4-cyano-6-(trifluoromethylsulfanyl)benzoic acid

C9H3BrF3NO2S — CID 119006720

IUPAC2-bromo-4-cyano-6-(trifluoromethylsulfanyl)benzoic acid
SMILESN#Cc1cc(Br)c(C(=O)O)c(SC(F)(F)F)c1
InChIInChI=1S/C9H3BrF3NO2S/c10-5-1-4(3-14)2-6(7(5)8(15)16)17-9(11,12)13/h1-2H,(H,15,16)
InChIKeyIBFMLLDZWNYMOG-UHFFFAOYSA-N
MW326.09 g/mol
LogP3.63
Rot. Bonds2

About 2-bromo-4-cyano-6-(trifluoromethylsulfanyl)benzoic acid

2-bromo-4-cyano-6-(trifluoromethylsulfanyl)benzoic acid (PubChem CID 119006720) has the molecular formula C9H3BrF3NO2S and a molecular weight of 326.09 g/mol. Its IUPAC name is 2-bromo-4-cyano-6-(trifluoromethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-bromo-4-cyano-6-(trifluoromethylsulfanyl)benzoic acid
PubChem CID119006720
Molecular FormulaC9H3BrF3NO2S
Molecular Weight326.09 g/mol
Exact Mass324.90
IUPAC Name2-bromo-4-cyano-6-(trifluoromethylsulfanyl)benzoic acid
SMILESN#Cc1cc(Br)c(C(=O)O)c(SC(F)(F)F)c1
InChIInChI=1S/C9H3BrF3NO2S/c10-5-1-4(3-14)2-6(7(5)8(15)16)17-9(11,12)13/h1-2H,(H,15,16)
InChIKeyIBFMLLDZWNYMOG-UHFFFAOYSA-N
XLogP3.63
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.09
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-cyano-6-(trifluoromethylsulfanyl)benzoic acid?
The IUPAC name of 2-bromo-4-cyano-6-(trifluoromethylsulfanyl)benzoic acid (CID 119006720) is 2-bromo-4-cyano-6-(trifluoromethylsulfanyl)benzoic acid.
What is the SMILES notation for 2-bromo-4-cyano-6-(trifluoromethylsulfanyl)benzoic acid?
The canonical SMILES for 2-bromo-4-cyano-6-(trifluoromethylsulfanyl)benzoic acid is N#Cc1cc(Br)c(C(=O)O)c(SC(F)(F)F)c1.
What is the InChIKey of 2-bromo-4-cyano-6-(trifluoromethylsulfanyl)benzoic acid?
The InChIKey is IBFMLLDZWNYMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrF3NO2S/c10-5-1-4(3-14)2-6(7(5)8(15)16)17-9(11,12)13/h1-2H,(H,15,16).
What are the key properties of 2-bromo-4-cyano-6-(trifluoromethylsulfanyl)benzoic acid?
2-bromo-4-cyano-6-(trifluoromethylsulfanyl)benzoic acid has a molecular weight of 326.09 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-cyano-6-(trifluoromethylsulfanyl)benzoic acid is sourced from PubChem (CID 119006720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).