4-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzoic acid

C9H3BrF3NO2S — CID 118817268

IUPAC4-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzoic acid
SMILESN#Cc1cc(C(=O)O)cc(SC(F)(F)F)c1Br
InChIInChI=1S/C9H3BrF3NO2S/c10-7-5(3-14)1-4(8(15)16)2-6(7)17-9(11,12)13/h1-2H,(H,15,16)
InChIKeyKDKNJTYGSBEPJG-UHFFFAOYSA-N
MW326.09 g/mol
LogP3.63
Rot. Bonds2

About 4-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzoic acid

4-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzoic acid (PubChem CID 118817268) has the molecular formula C9H3BrF3NO2S and a molecular weight of 326.09 g/mol. Its IUPAC name is 4-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzoic acid
PubChem CID118817268
Molecular FormulaC9H3BrF3NO2S
Molecular Weight326.09 g/mol
Exact Mass324.90
IUPAC Name4-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzoic acid
SMILESN#Cc1cc(C(=O)O)cc(SC(F)(F)F)c1Br
InChIInChI=1S/C9H3BrF3NO2S/c10-7-5(3-14)1-4(8(15)16)2-6(7)17-9(11,12)13/h1-2H,(H,15,16)
InChIKeyKDKNJTYGSBEPJG-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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Related Compounds

2-bromo-4-cyano-6-(trifluoromethylsulfanyl)benzoic acid
CID 119006720
3-cyano-4,5-difluorobenzoic acid
CID 105440371
4-(aminomethyl)-2-cyano-5-(trifluoromethylsulfanyl)benzoic acid
CID 118851295
methyl 2-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzoate
CID 134645875
2-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 131624590
4-bromo-5-cyano-2-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 131629561
3-bromo-5-cyano-4-(trifluoromethoxy)benzoic acid
CID 134651982
methyl 3-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate
CID 134647122
methyl 3-cyano-4-(trifluoromethoxy)-5-(trifluoromethylsulfanyl)benzoate
CID 134648293
2-[5-(chloromethyl)-4-cyano-2-(trifluoromethylsulfanyl)phenyl]acetic acid
CID 134629963
2-[3-bromo-4-cyano-5-(trifluoromethylsulfanyl)phenyl]acetic acid
CID 134625427
3-bromo-5-cyano-4-methylbenzoic acid
CID 130822549

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzoic acid?
The IUPAC name of 4-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzoic acid (CID 118817268) is 4-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzoic acid.
What is the SMILES notation for 4-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzoic acid?
The canonical SMILES for 4-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzoic acid is N#Cc1cc(C(=O)O)cc(SC(F)(F)F)c1Br.
What is the InChIKey of 4-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzoic acid?
The InChIKey is KDKNJTYGSBEPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrF3NO2S/c10-7-5(3-14)1-4(8(15)16)2-6(7)17-9(11,12)13/h1-2H,(H,15,16).
What are the key properties of 4-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzoic acid?
4-bromo-3-cyano-5-(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 4-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzoic acid is sourced from PubChem (CID 118817268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).