3-bromo-4-[(2-fluorophenyl)sulfanylmethyl]benzoic acid

C14H10BrFO2S — CID 102765667

IUPAC3-bromo-4-[(2-fluorophenyl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2ccccc2F)c(Br)c1
InChIInChI=1S/C14H10BrFO2S/c15-11-7-9(14(17)18)5-6-10(11)8-19-13-4-2-1-3-12(13)16/h1-7H,8H2,(H,17,18)
InChIKeyXMUQIEHQADNMDY-UHFFFAOYSA-N
MW341.20 g/mol
LogP4.58
Rot. Bonds4

About 3-bromo-4-[(2-fluorophenyl)sulfanylmethyl]benzoic acid

3-bromo-4-[(2-fluorophenyl)sulfanylmethyl]benzoic acid (PubChem CID 102765667) has the molecular formula C14H10BrFO2S and a molecular weight of 341.20 g/mol. Its IUPAC name is 3-bromo-4-[(2-fluorophenyl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(2-fluorophenyl)sulfanylmethyl]benzoic acid
PubChem CID102765667
Molecular FormulaC14H10BrFO2S
Molecular Weight341.20 g/mol
Exact Mass339.96
IUPAC Name3-bromo-4-[(2-fluorophenyl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2ccccc2F)c(Br)c1
InChIInChI=1S/C14H10BrFO2S/c15-11-7-9(14(17)18)5-6-10(11)8-19-13-4-2-1-3-12(13)16/h1-7H,8H2,(H,17,18)
InChIKeyXMUQIEHQADNMDY-UHFFFAOYSA-N
XLogP4.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.20
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-3-[(2-fluorophenyl)sulfanylmethyl]benzoic acid
CID 63098399
3-bromo-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid
CID 102765703
4-[(2-amino-5-fluorophenyl)sulfanylmethyl]-3-bromobenzoic acid
CID 102765890
3-bromo-4-[(3-fluorophenyl)sulfanylmethyl]benzoic acid
CID 102765931
4-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid
CID 102765952
4-[(2-amino-5-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid
CID 102765914
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-fluorobenzoic acid
CID 80557026
3-[(2,3-difluorophenyl)methylsulfanyl]-4-fluorobenzoic acid
CID 80556469
4-fluoro-3-[(2-methylphenyl)methylsulfanyl]benzoic acid
CID 80557072
3-bromo-4-[(3-bromo-2-pyridinyl)sulfanylmethyl]benzoic acid
CID 102765830
4-benzylsulfanyl-3-fluorobenzoic acid
CID 55106473
3-bromo-4-(1H-indol-2-ylsulfanylmethyl)benzoic acid
CID 102765934

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-fluorophenyl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(2-fluorophenyl)sulfanylmethyl]benzoic acid (CID 102765667) is 3-bromo-4-[(2-fluorophenyl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(2-fluorophenyl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(2-fluorophenyl)sulfanylmethyl]benzoic acid is O=C(O)c1ccc(CSc2ccccc2F)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(2-fluorophenyl)sulfanylmethyl]benzoic acid?
The InChIKey is XMUQIEHQADNMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFO2S/c15-11-7-9(14(17)18)5-6-10(11)8-19-13-4-2-1-3-12(13)16/h1-7H,8H2,(H,17,18).
What are the key properties of 3-bromo-4-[(2-fluorophenyl)sulfanylmethyl]benzoic acid?
3-bromo-4-[(2-fluorophenyl)sulfanylmethyl]benzoic acid has a molecular weight of 341.20 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2-fluorophenyl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 102765667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).