3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-fluorobenzoic acid

C14H9BrF2O3S — CID 80549285

IUPAC3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(S(=O)Cc2cc(Br)ccc2F)c1
InChIInChI=1S/C14H9BrF2O3S/c15-10-2-4-11(16)9(5-10)7-21(20)13-6-8(14(18)19)1-3-12(13)17/h1-6H,7H2,(H,18,19)
InChIKeyHUAZUEGKICYUEV-UHFFFAOYSA-N
MW375.19 g/mol
LogP3.73
Rot. Bonds4

About 3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-fluorobenzoic acid

3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-fluorobenzoic acid (PubChem CID 80549285) has the molecular formula C14H9BrF2O3S and a molecular weight of 375.19 g/mol. Its IUPAC name is 3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-fluorobenzoic acid
PubChem CID80549285
Molecular FormulaC14H9BrF2O3S
Molecular Weight375.19 g/mol
Exact Mass373.94
IUPAC Name3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(S(=O)Cc2cc(Br)ccc2F)c1
InChIInChI=1S/C14H9BrF2O3S/c15-10-2-4-11(16)9(5-10)7-21(20)13-6-8(14(18)19)1-3-12(13)17/h1-6H,7H2,(H,18,19)
InChIKeyHUAZUEGKICYUEV-UHFFFAOYSA-N
XLogP3.73
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.19
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-fluorobenzoic 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

3-[(2-bromophenyl)methylsulfinyl]-4-fluorobenzoic acid
CID 80558437
3-[(4-bromophenyl)sulfinylmethyl]-4-fluorobenzoic acid
CID 107453528
3-[(2,5-dichlorophenyl)sulfinylmethyl]-4-fluorobenzoic acid
CID 107453506
4-fluoro-3-[(4-iodophenyl)methylsulfinyl]benzoic acid
CID 80558387
3-butylsulfinyl-4-fluorobenzoic acid
CID 80558161
3-(ethylsulfinylmethyl)-4-fluorobenzoic acid
CID 107453518
4-[(5-bromo-2-fluorophenyl)methylsulfinyl]-3-fluoroaniline
CID 81191662
3-[(3-cyanophenyl)methylsulfinyl]-4-fluorobenzoic acid
CID 80549336
4-fluoro-3-(pyridin-3-ylmethylsulfinyl)benzoic acid
CID 80558243
4-[(5-bromo-2-fluorophenyl)methylamino]benzoic acid
CID 43321686
4-[(5-bromo-2-fluorophenyl)methylsulfinyl]-3-chloroaniline
CID 81181640
3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-chloroaniline
CID 81201986

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-fluorobenzoic acid (CID 80549285) is 3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(S(=O)Cc2cc(Br)ccc2F)c1.
What is the InChIKey of 3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-fluorobenzoic acid?
The InChIKey is HUAZUEGKICYUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF2O3S/c15-10-2-4-11(16)9(5-10)7-21(20)13-6-8(14(18)19)1-3-12(13)17/h1-6H,7H2,(H,18,19).
What are the key properties of 3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-fluorobenzoic acid?
3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-fluorobenzoic acid has a molecular weight of 375.19 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-fluorobenzoic acid is sourced from PubChem (CID 80549285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).