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

C15H12Br2O3S — CID 115382068

IUPAC4-bromo-2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]benzoic acid
SMILESCOc1ccc(Br)cc1CSc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C15H12Br2O3S/c1-20-13-5-3-10(16)6-9(13)8-21-14-7-11(17)2-4-12(14)15(18)19/h2-7H,8H2,1H3,(H,18,19)
InChIKeyPCQSWLWDNDKPDK-UHFFFAOYSA-N
MW432.13 g/mol
LogP5.21
Rot. Bonds5

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

4-bromo-2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]benzoic acid (PubChem CID 115382068) has the molecular formula C15H12Br2O3S and a molecular weight of 432.13 g/mol. Its IUPAC name is 4-bromo-2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]benzoic acid
PubChem CID115382068
Molecular FormulaC15H12Br2O3S
Molecular Weight432.13 g/mol
Exact Mass429.89
IUPAC Name4-bromo-2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]benzoic acid
SMILESCOc1ccc(Br)cc1CSc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C15H12Br2O3S/c1-20-13-5-3-10(16)6-9(13)8-21-14-7-11(17)2-4-12(14)15(18)19/h2-7H,8H2,1H3,(H,18,19)
InChIKeyPCQSWLWDNDKPDK-UHFFFAOYSA-N
XLogP5.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.13
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115382052
4-bromo-2-[(5-bromo-2-fluorophenyl)methylsulfanyl]benzoic acid
CID 115381798
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
4-[(5-bromo-2-methoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79139067
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]butanoic acid
CID 105353057
4-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfanyl]benzoic acid
CID 115982651
2-[2-(5-bromo-2-methoxyphenyl)ethyl]thiophene-3-carboxylic acid
CID 59700975
2-(2-aminoethylsulfanyl)-4-bromobenzoic acid
CID 115381881
N-[4-[(5-bromo-2-methoxyphenyl)methylsulfanyl]phenyl]acetamide
CID 8819584
4-bromo-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 115381842

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]benzoic acid?
The IUPAC name of 4-bromo-2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]benzoic acid (CID 115382068) is 4-bromo-2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]benzoic acid?
The canonical SMILES for 4-bromo-2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]benzoic acid is COc1ccc(Br)cc1CSc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]benzoic acid?
The InChIKey is PCQSWLWDNDKPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2O3S/c1-20-13-5-3-10(16)6-9(13)8-21-14-7-11(17)2-4-12(14)15(18)19/h2-7H,8H2,1H3,(H,18,19).
What are the key properties of 4-bromo-2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]benzoic acid?
4-bromo-2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]benzoic acid has a molecular weight of 432.13 g/mol, XLogP of 5.21, 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-bromo-2-methoxyphenyl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 115382068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).