4-bromo-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]benzoic acid

C15H12BrClO3S — CID 115382052

IUPAC4-bromo-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]benzoic acid
SMILESCOc1ccc(Cl)cc1CSc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C15H12BrClO3S/c1-20-13-5-3-11(17)6-9(13)8-21-14-7-10(16)2-4-12(14)15(18)19/h2-7H,8H2,1H3,(H,18,19)
InChIKeyIXQIFDXWAKGXRA-UHFFFAOYSA-N
MW387.68 g/mol
LogP5.10
Rot. Bonds5

About 4-bromo-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]benzoic acid

4-bromo-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]benzoic acid (PubChem CID 115382052) has the molecular formula C15H12BrClO3S and a molecular weight of 387.68 g/mol. Its IUPAC name is 4-bromo-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]benzoic acid
PubChem CID115382052
Molecular FormulaC15H12BrClO3S
Molecular Weight387.68 g/mol
Exact Mass385.94
IUPAC Name4-bromo-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]benzoic acid
SMILESCOc1ccc(Cl)cc1CSc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C15H12BrClO3S/c1-20-13-5-3-11(17)6-9(13)8-21-14-7-10(16)2-4-12(14)15(18)19/h2-7H,8H2,1H3,(H,18,19)
InChIKeyIXQIFDXWAKGXRA-UHFFFAOYSA-N
XLogP5.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.68
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-bromo-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]benzoic 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-bromo-2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115382068
4-bromo-2-[(5-bromo-2-fluorophenyl)methylsulfanyl]benzoic acid
CID 115381798
4-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfanyl]benzoic acid
CID 115982651
4-bromo-2-[(3-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115381797
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]propanoic acid
CID 60666746
2-[(5-bromo-2-methoxyphenyl)methoxy]-4-methylbenzoic acid
CID 60711640
2-(2-aminoethylsulfanyl)-4-bromobenzoic acid
CID 115381881
2-[(5-bromo-2-methoxybenzoyl)amino]-4-chlorobenzoic acid
CID 1231034
4-[(5-bromo-2-methoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79139067
(5-bromo-2-methoxyphenyl)methyl 2-amino-5-chlorobenzoate
CID 63450456
4-bromo-2-(4-chloro-2-methylphenoxy)benzoic acid
CID 43364863
2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-2-methylpropanoic acid
CID 81229977

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]benzoic acid?
The IUPAC name of 4-bromo-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]benzoic acid (CID 115382052) is 4-bromo-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]benzoic acid?
The canonical SMILES for 4-bromo-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]benzoic acid is COc1ccc(Cl)cc1CSc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]benzoic acid?
The InChIKey is IXQIFDXWAKGXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClO3S/c1-20-13-5-3-11(17)6-9(13)8-21-14-7-10(16)2-4-12(14)15(18)19/h2-7H,8H2,1H3,(H,18,19).
What are the key properties of 4-bromo-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]benzoic acid?
4-bromo-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]benzoic acid has a molecular weight of 387.68 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 115382052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).