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

C14H9BrF2O2S — CID 80557026

IUPAC3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(SCc2ccc(Br)cc2F)c1
InChIInChI=1S/C14H9BrF2O2S/c15-10-3-1-9(12(17)6-10)7-20-13-5-8(14(18)19)2-4-11(13)16/h1-6H,7H2,(H,18,19)
InChIKeyJGSARDPYTRBZOP-UHFFFAOYSA-N
MW359.19 g/mol
LogP4.72
Rot. Bonds4

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

3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-fluorobenzoic acid (PubChem CID 80557026) has the molecular formula C14H9BrF2O2S and a molecular weight of 359.19 g/mol. Its IUPAC name is 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-fluorobenzoic acid
PubChem CID80557026
Molecular FormulaC14H9BrF2O2S
Molecular Weight359.19 g/mol
Exact Mass357.95
IUPAC Name3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(SCc2ccc(Br)cc2F)c1
InChIInChI=1S/C14H9BrF2O2S/c15-10-3-1-9(12(17)6-10)7-20-13-5-8(14(18)19)2-4-11(13)16/h1-6H,7H2,(H,18,19)
InChIKeyJGSARDPYTRBZOP-UHFFFAOYSA-N
XLogP4.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.19
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 61301260
3-[(2,3-difluorophenyl)methylsulfanyl]-4-fluorobenzoic acid
CID 80556469
4-fluoro-3-[(2-methylphenyl)methylsulfanyl]benzoic acid
CID 80557072
4-bromo-2-[(5-bromo-2-fluorophenyl)methylsulfanyl]benzoic acid
CID 115381798
3-bromo-4-[(2-fluorophenyl)sulfanylmethyl]benzoic acid
CID 102765667
3-[(5-bromothiophen-2-yl)methylsulfanyl]-4-fluorobenzoic acid
CID 80557152
4-bromo-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 79533025
4-fluoro-3-[(2-nitrophenyl)methylsulfanyl]benzoic acid
CID 80555186
4-fluoro-3-[(2-fluorophenyl)sulfanylmethyl]benzoic acid
CID 63098399
4-[(2-amino-5-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid
CID 102765914
4-fluoro-3-[(2-methoxy-3-pyridinyl)methylsulfanyl]benzoic acid
CID 80557146
3-(2-bromoprop-2-enylsulfanyl)-4-fluorobenzoic acid
CID 80556427

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-fluorobenzoic acid (CID 80557026) is 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(SCc2ccc(Br)cc2F)c1.
What is the InChIKey of 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-fluorobenzoic acid?
The InChIKey is JGSARDPYTRBZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF2O2S/c15-10-3-1-9(12(17)6-10)7-20-13-5-8(14(18)19)2-4-11(13)16/h1-6H,7H2,(H,18,19).
What are the key properties of 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-fluorobenzoic acid?
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-fluorobenzoic acid has a molecular weight of 359.19 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-fluorobenzoic acid is sourced from PubChem (CID 80557026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).