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

C14H10BrFO3S — CID 60709209

IUPAC4-[(2-bromo-4-fluorophenyl)methylsulfinyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)Cc2ccc(F)cc2Br)cc1
InChIInChI=1S/C14H10BrFO3S/c15-13-7-11(16)4-1-10(13)8-20(19)12-5-2-9(3-6-12)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyVLNOAPJALLDJLW-UHFFFAOYSA-N
MW357.20 g/mol
LogP3.59
Rot. Bonds4

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

4-[(2-bromo-4-fluorophenyl)methylsulfinyl]benzoic acid (PubChem CID 60709209) has the molecular formula C14H10BrFO3S and a molecular weight of 357.20 g/mol. Its IUPAC name is 4-[(2-bromo-4-fluorophenyl)methylsulfinyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-bromo-4-fluorophenyl)methylsulfinyl]benzoic acid
PubChem CID60709209
Molecular FormulaC14H10BrFO3S
Molecular Weight357.20 g/mol
Exact Mass355.95
IUPAC Name4-[(2-bromo-4-fluorophenyl)methylsulfinyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)Cc2ccc(F)cc2Br)cc1
InChIInChI=1S/C14H10BrFO3S/c15-13-7-11(16)4-1-10(13)8-20(19)12-5-2-9(3-6-12)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyVLNOAPJALLDJLW-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

2-bromo-4-fluoro-1-[(4-fluorophenyl)sulfinylmethyl]benzene
CID 64715851
4-[(2-bromo-4-fluorophenyl)methylsulfinyl]-2-fluoroaniline
CID 81190576
3-[(4-bromophenyl)sulfinylmethyl]-4-fluorobenzoic acid
CID 107453528
3-fluoro-4-[(4-hydroxyphenyl)sulfinylmethyl]benzoic acid
CID 86714355
3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-5-fluoroaniline
CID 81181942
2-[(4-bromophenyl)sulfinylmethyl]-5-fluoroaniline
CID 64770378
[2-[(4-bromophenyl)sulfinylmethyl]-4-fluorophenyl]methanamine
CID 81328246
methyl 3-bromo-4-[(4-chlorophenyl)sulfinylmethyl]benzoate
CID 102768231
3-bromo-4-[(2,5-difluoroanilino)methyl]benzoic acid
CID 103232826
4-[(2-methylphenyl)methylsulfinyl]benzoic acid
CID 60709126
4-[(4-chloro-3-fluorophenyl)methylsulfinyl]benzoic acid
CID 107885639
5-[(4-fluorophenyl)sulfinylmethyl]furan-3-carboxylic acid
CID 62267818

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-fluorophenyl)methylsulfinyl]benzoic acid?
The IUPAC name of 4-[(2-bromo-4-fluorophenyl)methylsulfinyl]benzoic acid (CID 60709209) is 4-[(2-bromo-4-fluorophenyl)methylsulfinyl]benzoic acid.
What is the SMILES notation for 4-[(2-bromo-4-fluorophenyl)methylsulfinyl]benzoic acid?
The canonical SMILES for 4-[(2-bromo-4-fluorophenyl)methylsulfinyl]benzoic acid is O=C(O)c1ccc(S(=O)Cc2ccc(F)cc2Br)cc1.
What is the InChIKey of 4-[(2-bromo-4-fluorophenyl)methylsulfinyl]benzoic acid?
The InChIKey is VLNOAPJALLDJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFO3S/c15-13-7-11(16)4-1-10(13)8-20(19)12-5-2-9(3-6-12)14(17)18/h1-7H,8H2,(H,17,18).
What are the key properties of 4-[(2-bromo-4-fluorophenyl)methylsulfinyl]benzoic acid?
4-[(2-bromo-4-fluorophenyl)methylsulfinyl]benzoic 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 4-[(2-bromo-4-fluorophenyl)methylsulfinyl]benzoic acid is sourced from PubChem (CID 60709209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).