5-[(3-chloro-4-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid

C13H9ClFNO2S — CID 113371653

IUPAC5-[(3-chloro-4-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(SCc2ccncc2Cl)ccc1F
InChIInChI=1S/C13H9ClFNO2S/c14-11-6-16-4-3-8(11)7-19-9-1-2-12(15)10(5-9)13(17)18/h1-6H,7H2,(H,17,18)
InChIKeyBPBUEEOMHVIPFO-UHFFFAOYSA-N
MW297.74 g/mol
LogP3.86
Rot. Bonds4

About 5-[(3-chloro-4-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid

5-[(3-chloro-4-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid (PubChem CID 113371653) has the molecular formula C13H9ClFNO2S and a molecular weight of 297.74 g/mol. Its IUPAC name is 5-[(3-chloro-4-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(3-chloro-4-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid
PubChem CID113371653
Molecular FormulaC13H9ClFNO2S
Molecular Weight297.74 g/mol
Exact Mass297.00
IUPAC Name5-[(3-chloro-4-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(SCc2ccncc2Cl)ccc1F
InChIInChI=1S/C13H9ClFNO2S/c14-11-6-16-4-3-8(11)7-19-9-1-2-12(15)10(5-9)13(17)18/h1-6H,7H2,(H,17,18)
InChIKeyBPBUEEOMHVIPFO-UHFFFAOYSA-N
XLogP3.86
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid
CID 116518727
5-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid
CID 106993415
2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoic acid
CID 43415527
5-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid
CID 113454064
3-chloro-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid
CID 102670294
1-(5-bromo-2-fluorophenyl)-2-(3-chloro-4-pyridinyl)ethanone
CID 112655296
2-chloro-5-[(2-chloro-3-pyridinyl)methylsulfanyl]benzoic acid
CID 113371599
2-fluoro-5-[(1-methylimidazol-2-yl)methylsulfanyl]benzoic acid
CID 113371667
1-(4-chloro-2,5-difluorophenyl)-2-(3-chloro-4-pyridinyl)ethanone
CID 112655306
2-(3-chloro-4-pyridinyl)-1-(2,3,4-trifluorophenyl)ethanone
CID 112655384
4-fluoropyridine-3-carboxylic acid
CID 2762936
5-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-2-fluorobenzoic acid
CID 113371669

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[(3-chloro-4-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid (CID 113371653) is 5-[(3-chloro-4-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(3-chloro-4-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[(3-chloro-4-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid is O=C(O)c1cc(SCc2ccncc2Cl)ccc1F.
What is the InChIKey of 5-[(3-chloro-4-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid?
The InChIKey is BPBUEEOMHVIPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFNO2S/c14-11-6-16-4-3-8(11)7-19-9-1-2-12(15)10(5-9)13(17)18/h1-6H,7H2,(H,17,18).
What are the key properties of 5-[(3-chloro-4-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid?
5-[(3-chloro-4-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid has a molecular weight of 297.74 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid is sourced from PubChem (CID 113371653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).