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

C14H9Br2FO2S — CID 115381798

IUPAC4-bromo-2-[(5-bromo-2-fluorophenyl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccc(Br)cc1SCc1cc(Br)ccc1F
InChIInChI=1S/C14H9Br2FO2S/c15-9-2-4-12(17)8(5-9)7-20-13-6-10(16)1-3-11(13)14(18)19/h1-6H,7H2,(H,18,19)
InChIKeyPFIXVOKMDLQEDZ-UHFFFAOYSA-N
MW420.10 g/mol
LogP5.34
Rot. Bonds4

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

4-bromo-2-[(5-bromo-2-fluorophenyl)methylsulfanyl]benzoic acid (PubChem CID 115381798) has the molecular formula C14H9Br2FO2S and a molecular weight of 420.10 g/mol. Its IUPAC name is 4-bromo-2-[(5-bromo-2-fluorophenyl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(5-bromo-2-fluorophenyl)methylsulfanyl]benzoic acid
PubChem CID115381798
Molecular FormulaC14H9Br2FO2S
Molecular Weight420.10 g/mol
Exact Mass417.87
IUPAC Name4-bromo-2-[(5-bromo-2-fluorophenyl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccc(Br)cc1SCc1cc(Br)ccc1F
InChIInChI=1S/C14H9Br2FO2S/c15-9-2-4-12(17)8(5-9)7-20-13-6-10(16)1-3-11(13)14(18)19/h1-6H,7H2,(H,18,19)
InChIKeyPFIXVOKMDLQEDZ-UHFFFAOYSA-N
XLogP5.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.10
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfanyl]benzoic acid
CID 115982651
4-bromo-2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115382068
4-bromo-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115382052
2-(2-aminoethylsulfanyl)-4-bromobenzoic acid
CID 115381881
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-fluorobenzoic acid
CID 80557026
4-bromo-2-(3-fluoropropylsulfanyl)benzoic acid
CID 115381889
4-bromo-2-(pyridin-2-ylmethylsulfanyl)benzoic acid
CID 115381742
2-[(2-fluorophenyl)methylsulfanyl]benzoic acid
CID 2462926
2-(3-amino-3-oxopropyl)sulfanyl-4-bromobenzoic acid
CID 115381821
4-[(5-bromo-2-fluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79554451
4-bromo-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 115381842
4-fluoro-3-[(2-fluorophenyl)sulfanylmethyl]benzoic acid
CID 63098399

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(5-bromo-2-fluorophenyl)methylsulfanyl]benzoic acid?
The IUPAC name of 4-bromo-2-[(5-bromo-2-fluorophenyl)methylsulfanyl]benzoic acid (CID 115381798) is 4-bromo-2-[(5-bromo-2-fluorophenyl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(5-bromo-2-fluorophenyl)methylsulfanyl]benzoic acid?
The canonical SMILES for 4-bromo-2-[(5-bromo-2-fluorophenyl)methylsulfanyl]benzoic acid is O=C(O)c1ccc(Br)cc1SCc1cc(Br)ccc1F.
What is the InChIKey of 4-bromo-2-[(5-bromo-2-fluorophenyl)methylsulfanyl]benzoic acid?
The InChIKey is PFIXVOKMDLQEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2FO2S/c15-9-2-4-12(17)8(5-9)7-20-13-6-10(16)1-3-11(13)14(18)19/h1-6H,7H2,(H,18,19).
What are the key properties of 4-bromo-2-[(5-bromo-2-fluorophenyl)methylsulfanyl]benzoic acid?
4-bromo-2-[(5-bromo-2-fluorophenyl)methylsulfanyl]benzoic acid has a molecular weight of 420.10 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(5-bromo-2-fluorophenyl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 115381798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).