3-[(2-bromophenyl)methylsulfinyl]-4-fluorobenzoic acid

C14H10BrFO3S — CID 80558437

IUPAC3-[(2-bromophenyl)methylsulfinyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(S(=O)Cc2ccccc2Br)c1
InChIInChI=1S/C14H10BrFO3S/c15-11-4-2-1-3-10(11)8-20(19)13-7-9(14(17)18)5-6-12(13)16/h1-7H,8H2,(H,17,18)
InChIKeyQVQHEAGWPKYYKX-UHFFFAOYSA-N
MW357.20 g/mol
LogP3.59
Rot. Bonds4

About 3-[(2-bromophenyl)methylsulfinyl]-4-fluorobenzoic acid

3-[(2-bromophenyl)methylsulfinyl]-4-fluorobenzoic acid (PubChem CID 80558437) has the molecular formula C14H10BrFO3S and a molecular weight of 357.20 g/mol. Its IUPAC name is 3-[(2-bromophenyl)methylsulfinyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(2-bromophenyl)methylsulfinyl]-4-fluorobenzoic acid
PubChem CID80558437
Molecular FormulaC14H10BrFO3S
Molecular Weight357.20 g/mol
Exact Mass355.95
IUPAC Name3-[(2-bromophenyl)methylsulfinyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(S(=O)Cc2ccccc2Br)c1
InChIInChI=1S/C14H10BrFO3S/c15-11-4-2-1-3-10(11)8-20(19)13-7-9(14(17)18)5-6-12(13)16/h1-7H,8H2,(H,17,18)
InChIKeyQVQHEAGWPKYYKX-UHFFFAOYSA-N
XLogP3.59
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-fluorobenzoic acid
CID 80549285
4-fluoro-3-[(4-iodophenyl)methylsulfinyl]benzoic acid
CID 80558387
4-fluoro-3-(pyridin-3-ylmethylsulfinyl)benzoic acid
CID 80558243
4-[(2-bromophenyl)methoxymethyl]-3-fluorobenzoic acid
CID 82825751
3-[(4-bromophenyl)sulfinylmethyl]-4-fluorobenzoic acid
CID 107453528
3-[(3-cyanophenyl)methylsulfinyl]-4-fluorobenzoic acid
CID 80549336
3-butylsulfinyl-4-fluorobenzoic acid
CID 80558161
3-[(2,5-dichlorophenyl)sulfinylmethyl]-4-fluorobenzoic acid
CID 107453506
4-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluorobenzoic acid
CID 63074188
3-(2-bromophenyl)-4-fluorobenzoic acid
CID 107957461
4-[(2-bromo-4-fluorophenyl)methylsulfinyl]benzoic acid
CID 60709209
4-fluoro-3-(4-methoxybutylsulfinyl)benzoic acid
CID 113437078

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)methylsulfinyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(2-bromophenyl)methylsulfinyl]-4-fluorobenzoic acid (CID 80558437) is 3-[(2-bromophenyl)methylsulfinyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(2-bromophenyl)methylsulfinyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(2-bromophenyl)methylsulfinyl]-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(S(=O)Cc2ccccc2Br)c1.
What is the InChIKey of 3-[(2-bromophenyl)methylsulfinyl]-4-fluorobenzoic acid?
The InChIKey is QVQHEAGWPKYYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFO3S/c15-11-4-2-1-3-10(11)8-20(19)13-7-9(14(17)18)5-6-12(13)16/h1-7H,8H2,(H,17,18).
What are the key properties of 3-[(2-bromophenyl)methylsulfinyl]-4-fluorobenzoic acid?
3-[(2-bromophenyl)methylsulfinyl]-4-fluorobenzoic acid has a molecular weight of 357.20 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)methylsulfinyl]-4-fluorobenzoic acid is sourced from PubChem (CID 80558437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).