4-[(4-bromo-2-fluorophenyl)methylsulfinylmethyl]benzoic acid

C15H12BrFO3S — CID 123107049

IUPAC4-[(4-bromo-2-fluorophenyl)methylsulfinylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CS(=O)Cc2ccc(Br)cc2F)cc1
InChIInChI=1S/C15H12BrFO3S/c16-13-6-5-12(14(17)7-13)9-21(20)8-10-1-3-11(4-2-10)15(18)19/h1-7H,8-9H2,(H,18,19)
InChIKeyUYDVODSYQOTDLA-UHFFFAOYSA-N
MW371.23 g/mol
LogP3.74
Rot. Bonds5

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

4-[(4-bromo-2-fluorophenyl)methylsulfinylmethyl]benzoic acid (PubChem CID 123107049) has the molecular formula C15H12BrFO3S and a molecular weight of 371.23 g/mol. Its IUPAC name is 4-[(4-bromo-2-fluorophenyl)methylsulfinylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-bromo-2-fluorophenyl)methylsulfinylmethyl]benzoic acid
PubChem CID123107049
Molecular FormulaC15H12BrFO3S
Molecular Weight371.23 g/mol
Exact Mass369.97
IUPAC Name4-[(4-bromo-2-fluorophenyl)methylsulfinylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CS(=O)Cc2ccc(Br)cc2F)cc1
InChIInChI=1S/C15H12BrFO3S/c16-13-6-5-12(14(17)7-13)9-21(20)8-10-1-3-11(4-2-10)15(18)19/h1-7H,8-9H2,(H,18,19)
InChIKeyUYDVODSYQOTDLA-UHFFFAOYSA-N
XLogP3.74
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[(4-bromo-2-fluorophenyl)methylsulfinylmethyl]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

3-bromo-4-[(4-chlorophenyl)methylsulfinylmethyl]benzoic acid
CID 102768397
4-[(2,4-dichlorophenyl)methylsulfinylmethyl]benzoic acid
CID 123106904
2-[4-[(4-bromo-2-fluorophenyl)methylsulfinyl]phenyl]acetic acid
CID 64927201
4-[(4-chlorophenyl)methylsulfinylmethyl]benzoic acid
CID 114790855
3-(4-bromo-2-fluorophenyl)-1,1,1-trifluoropropan-2-one
CID 62963334
2-(4-bromo-2-fluorophenyl)acetyl iodide
CID 90435604
3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-fluorobenzoic acid
CID 80549285
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-fluorobenzoic acid
CID 80557026
4-(4-bromo-2-fluorophenyl)benzoic acid
CID 54325449
3-(4-bromo-2-fluorophenyl)-1-phenylpropan-1-one
CID 43438809
4-amino-3-[(4-bromo-2-fluorophenyl)methoxy]benzoic acid
CID 43438829
3-[(4-bromophenyl)sulfinylmethyl]-4-fluorobenzoic acid
CID 107453528

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-fluorophenyl)methylsulfinylmethyl]benzoic acid?
The IUPAC name of 4-[(4-bromo-2-fluorophenyl)methylsulfinylmethyl]benzoic acid (CID 123107049) is 4-[(4-bromo-2-fluorophenyl)methylsulfinylmethyl]benzoic acid.
What is the SMILES notation for 4-[(4-bromo-2-fluorophenyl)methylsulfinylmethyl]benzoic acid?
The canonical SMILES for 4-[(4-bromo-2-fluorophenyl)methylsulfinylmethyl]benzoic acid is O=C(O)c1ccc(CS(=O)Cc2ccc(Br)cc2F)cc1.
What is the InChIKey of 4-[(4-bromo-2-fluorophenyl)methylsulfinylmethyl]benzoic acid?
The InChIKey is UYDVODSYQOTDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFO3S/c16-13-6-5-12(14(17)7-13)9-21(20)8-10-1-3-11(4-2-10)15(18)19/h1-7H,8-9H2,(H,18,19).
What are the key properties of 4-[(4-bromo-2-fluorophenyl)methylsulfinylmethyl]benzoic acid?
4-[(4-bromo-2-fluorophenyl)methylsulfinylmethyl]benzoic acid has a molecular weight of 371.23 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-fluorophenyl)methylsulfinylmethyl]benzoic acid is sourced from PubChem (CID 123107049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).