3-(2-bromo-4-cyanophenyl)sulfanyl-4-fluorobenzoic acid

C14H7BrFNO2S — CID 82805234

IUPAC3-(2-bromo-4-cyanophenyl)sulfanyl-4-fluorobenzoic acid
SMILESN#Cc1ccc(Sc2cc(C(=O)O)ccc2F)c(Br)c1
InChIInChI=1S/C14H7BrFNO2S/c15-10-5-8(7-17)1-4-12(10)20-13-6-9(14(18)19)2-3-11(13)16/h1-6H,(H,18,19)
InChIKeySYMBNSHNJBQROE-UHFFFAOYSA-N
MW352.18 g/mol
LogP4.31
Rot. Bonds3

About 3-(2-bromo-4-cyanophenyl)sulfanyl-4-fluorobenzoic acid

3-(2-bromo-4-cyanophenyl)sulfanyl-4-fluorobenzoic acid (PubChem CID 82805234) has the molecular formula C14H7BrFNO2S and a molecular weight of 352.18 g/mol. Its IUPAC name is 3-(2-bromo-4-cyanophenyl)sulfanyl-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(2-bromo-4-cyanophenyl)sulfanyl-4-fluorobenzoic acid
PubChem CID82805234
Molecular FormulaC14H7BrFNO2S
Molecular Weight352.18 g/mol
Exact Mass350.94
IUPAC Name3-(2-bromo-4-cyanophenyl)sulfanyl-4-fluorobenzoic acid
SMILESN#Cc1ccc(Sc2cc(C(=O)O)ccc2F)c(Br)c1
InChIInChI=1S/C14H7BrFNO2S/c15-10-5-8(7-17)1-4-12(10)20-13-6-9(14(18)19)2-3-11(13)16/h1-6H,(H,18,19)
InChIKeySYMBNSHNJBQROE-UHFFFAOYSA-N
XLogP4.31
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(2-bromo-4-cyanophenyl)sulfanyl-4-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-bromo-4-cyanophenyl)sulfanylbenzoic acid
CID 82008402
3-[(4-cyano-2-pyridinyl)sulfanyl]-4-fluorobenzoic acid
CID 80557256
3-[(3-cyano-2-pyridinyl)sulfanyl]-4-fluorobenzoic acid
CID 80557218
3-bromo-4-(2,5-dimethylphenyl)sulfanylbenzonitrile
CID 82799241
3-cyano-4-(4-cyanophenyl)sulfanylbenzoic acid
CID 91878249
4-fluoro-3-pyridin-4-ylsulfanylbenzoic acid
CID 80557233
bis(chromium(3+));bis(3-cyano-4-fluorobenzoic acid);tris(oxygen(2-))
CID 173117282
4-bromo-2-(2-chloro-4-cyanophenyl)sulfanylbenzoic acid
CID 115382334
3-(2-bromo-4-cyanophenyl)sulfanylbutanoic acid
CID 82804886
8-(5-cyano-2-fluorophenyl)-5,6-dihydronaphthalene-2-carboxylic acid
CID 58407554
3-[1-(4-cyanophenyl)ethylamino]-4-fluorobenzoic acid
CID 43728169
4-[(5-cyano-2-fluorophenyl)methoxy]-3-fluorobenzoic acid
CID 107690131

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-cyanophenyl)sulfanyl-4-fluorobenzoic acid?
The IUPAC name of 3-(2-bromo-4-cyanophenyl)sulfanyl-4-fluorobenzoic acid (CID 82805234) is 3-(2-bromo-4-cyanophenyl)sulfanyl-4-fluorobenzoic acid.
What is the SMILES notation for 3-(2-bromo-4-cyanophenyl)sulfanyl-4-fluorobenzoic acid?
The canonical SMILES for 3-(2-bromo-4-cyanophenyl)sulfanyl-4-fluorobenzoic acid is N#Cc1ccc(Sc2cc(C(=O)O)ccc2F)c(Br)c1.
What is the InChIKey of 3-(2-bromo-4-cyanophenyl)sulfanyl-4-fluorobenzoic acid?
The InChIKey is SYMBNSHNJBQROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrFNO2S/c15-10-5-8(7-17)1-4-12(10)20-13-6-9(14(18)19)2-3-11(13)16/h1-6H,(H,18,19).
What are the key properties of 3-(2-bromo-4-cyanophenyl)sulfanyl-4-fluorobenzoic acid?
3-(2-bromo-4-cyanophenyl)sulfanyl-4-fluorobenzoic acid has a molecular weight of 352.18 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-cyanophenyl)sulfanyl-4-fluorobenzoic acid is sourced from PubChem (CID 82805234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).