4-bromo-2-(2-chloro-4-cyanophenyl)sulfanylbenzoic acid

C14H7BrClNO2S — CID 115382334

IUPAC4-bromo-2-(2-chloro-4-cyanophenyl)sulfanylbenzoic acid
SMILESN#Cc1ccc(Sc2cc(Br)ccc2C(=O)O)c(Cl)c1
InChIInChI=1S/C14H7BrClNO2S/c15-9-2-3-10(14(18)19)13(6-9)20-12-4-1-8(7-17)5-11(12)16/h1-6H,(H,18,19)
InChIKeyNGDBITGTDUDFQZ-UHFFFAOYSA-N
MW368.64 g/mol
LogP4.82
Rot. Bonds3

About 4-bromo-2-(2-chloro-4-cyanophenyl)sulfanylbenzoic acid

4-bromo-2-(2-chloro-4-cyanophenyl)sulfanylbenzoic acid (PubChem CID 115382334) has the molecular formula C14H7BrClNO2S and a molecular weight of 368.64 g/mol. Its IUPAC name is 4-bromo-2-(2-chloro-4-cyanophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-bromo-2-(2-chloro-4-cyanophenyl)sulfanylbenzoic acid
PubChem CID115382334
Molecular FormulaC14H7BrClNO2S
Molecular Weight368.64 g/mol
Exact Mass366.91
IUPAC Name4-bromo-2-(2-chloro-4-cyanophenyl)sulfanylbenzoic acid
SMILESN#Cc1ccc(Sc2cc(Br)ccc2C(=O)O)c(Cl)c1
InChIInChI=1S/C14H7BrClNO2S/c15-9-2-3-10(14(18)19)13(6-9)20-12-4-1-8(7-17)5-11(12)16/h1-6H,(H,18,19)
InChIKeyNGDBITGTDUDFQZ-UHFFFAOYSA-N
XLogP4.82
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.64
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-[(3-chloro-4-pyridinyl)sulfanyl]benzoic acid
CID 113298489
5-(2-chloro-4-cyanophenyl)sulfanylfuran-2-carboxylic acid
CID 63943982
4-(2-chloro-4-cyanophenyl)sulfanylthiophene-2-carboxylic acid
CID 79139275
4-(2-chloro-4-cyanophenyl)sulfanylpyridine-2-carboxylic acid
CID 79554643
4-bromo-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid
CID 115382285
3-chloro-4-(4-chlorophenyl)sulfanylbenzonitrile
CID 63538752
3-chloro-4-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile
CID 63086721
4-(2-bromo-4-cyanophenyl)sulfanylbenzoic acid
CID 82008402
3-(2-bromo-4-cyanophenyl)sulfanyl-4-fluorobenzoic acid
CID 82805234
4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]benzoic acid
CID 115382255
5-bromo-2-[(4-cyanobenzoyl)amino]benzoic acid
CID 45434103
4-bromo-2-(5-iodopyrimidin-2-yl)sulfanylbenzoic acid
CID 116648322

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-chloro-4-cyanophenyl)sulfanylbenzoic acid?
The IUPAC name of 4-bromo-2-(2-chloro-4-cyanophenyl)sulfanylbenzoic acid (CID 115382334) is 4-bromo-2-(2-chloro-4-cyanophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 4-bromo-2-(2-chloro-4-cyanophenyl)sulfanylbenzoic acid?
The canonical SMILES for 4-bromo-2-(2-chloro-4-cyanophenyl)sulfanylbenzoic acid is N#Cc1ccc(Sc2cc(Br)ccc2C(=O)O)c(Cl)c1.
What is the InChIKey of 4-bromo-2-(2-chloro-4-cyanophenyl)sulfanylbenzoic acid?
The InChIKey is NGDBITGTDUDFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrClNO2S/c15-9-2-3-10(14(18)19)13(6-9)20-12-4-1-8(7-17)5-11(12)16/h1-6H,(H,18,19).
What are the key properties of 4-bromo-2-(2-chloro-4-cyanophenyl)sulfanylbenzoic acid?
4-bromo-2-(2-chloro-4-cyanophenyl)sulfanylbenzoic acid has a molecular weight of 368.64 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-chloro-4-cyanophenyl)sulfanylbenzoic acid is sourced from PubChem (CID 115382334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).