4-bromo-2-[(3-bromo-4-fluorophenyl)methylsulfinyl]benzoic acid

C14H9Br2FO3S — CID 115382433

IUPAC4-bromo-2-[(3-bromo-4-fluorophenyl)methylsulfinyl]benzoic acid
SMILESO=C(O)c1ccc(Br)cc1S(=O)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C14H9Br2FO3S/c15-9-2-3-10(14(18)19)13(6-9)21(20)7-8-1-4-12(17)11(16)5-8/h1-6H,7H2,(H,18,19)
InChIKeyJCUBJDGJUJSAAM-UHFFFAOYSA-N
MW436.10 g/mol
LogP4.36
Rot. Bonds4

About 4-bromo-2-[(3-bromo-4-fluorophenyl)methylsulfinyl]benzoic acid

4-bromo-2-[(3-bromo-4-fluorophenyl)methylsulfinyl]benzoic acid (PubChem CID 115382433) has the molecular formula C14H9Br2FO3S and a molecular weight of 436.10 g/mol. Its IUPAC name is 4-bromo-2-[(3-bromo-4-fluorophenyl)methylsulfinyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(3-bromo-4-fluorophenyl)methylsulfinyl]benzoic acid
PubChem CID115382433
Molecular FormulaC14H9Br2FO3S
Molecular Weight436.10 g/mol
Exact Mass433.86
IUPAC Name4-bromo-2-[(3-bromo-4-fluorophenyl)methylsulfinyl]benzoic acid
SMILESO=C(O)c1ccc(Br)cc1S(=O)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C14H9Br2FO3S/c15-9-2-3-10(14(18)19)13(6-9)21(20)7-8-1-4-12(17)11(16)5-8/h1-6H,7H2,(H,18,19)
InChIKeyJCUBJDGJUJSAAM-UHFFFAOYSA-N
XLogP4.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.10
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-[(3-chloro-4-fluorophenyl)methylsulfinyl]benzoic acid
CID 103040691
4-bromo-2-[(3,5-dimethylphenyl)methylsulfinyl]benzoic acid
CID 115382442
4-[(3-bromophenyl)sulfinylmethyl]-2-fluorobenzoic acid
CID 106700646
2-[4-[(3-bromo-4-fluorophenyl)methylsulfinyl]phenyl]acetic acid
CID 64929573
4-bromo-2-(3-fluoropropylsulfinyl)benzoic acid
CID 115382501
2-fluoro-4-[(2-fluorophenyl)sulfinylmethyl]benzoic acid
CID 106700602
2-(3-amino-3-oxopropyl)sulfinyl-4-bromobenzoic acid
CID 115382532
4-bromo-2-[(2-chloro-4-methylphenyl)methylsulfinyl]benzoic acid
CID 106869013
4-bromo-2-(2,2,2-trifluoroethoxymethylsulfinyl)benzoic acid
CID 106705691
4-bromo-2-(2-pyrrolidin-1-ylethylsulfinyl)benzoic acid
CID 107913257
4-bromo-2-(cyclopentylmethylsulfinyl)benzoic acid
CID 113298518
4-bromo-2-(2-methylsulfonylethylsulfinyl)benzoic acid
CID 115382548

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(3-bromo-4-fluorophenyl)methylsulfinyl]benzoic acid?
The IUPAC name of 4-bromo-2-[(3-bromo-4-fluorophenyl)methylsulfinyl]benzoic acid (CID 115382433) is 4-bromo-2-[(3-bromo-4-fluorophenyl)methylsulfinyl]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(3-bromo-4-fluorophenyl)methylsulfinyl]benzoic acid?
The canonical SMILES for 4-bromo-2-[(3-bromo-4-fluorophenyl)methylsulfinyl]benzoic acid is O=C(O)c1ccc(Br)cc1S(=O)Cc1ccc(F)c(Br)c1.
What is the InChIKey of 4-bromo-2-[(3-bromo-4-fluorophenyl)methylsulfinyl]benzoic acid?
The InChIKey is JCUBJDGJUJSAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2FO3S/c15-9-2-3-10(14(18)19)13(6-9)21(20)7-8-1-4-12(17)11(16)5-8/h1-6H,7H2,(H,18,19).
What are the key properties of 4-bromo-2-[(3-bromo-4-fluorophenyl)methylsulfinyl]benzoic acid?
4-bromo-2-[(3-bromo-4-fluorophenyl)methylsulfinyl]benzoic acid has a molecular weight of 436.10 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(3-bromo-4-fluorophenyl)methylsulfinyl]benzoic acid is sourced from PubChem (CID 115382433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).