3-[(2,3-difluorophenyl)methylsulfanyl]-4-fluorobenzoic acid

C14H9F3O2S — CID 80556469

IUPAC3-[(2,3-difluorophenyl)methylsulfanyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(SCc2cccc(F)c2F)c1
InChIInChI=1S/C14H9F3O2S/c15-10-5-4-8(14(18)19)6-12(10)20-7-9-2-1-3-11(16)13(9)17/h1-6H,7H2,(H,18,19)
InChIKeyYBXWTCXKBASXQV-UHFFFAOYSA-N
MW298.29 g/mol
LogP4.09
Rot. Bonds4

About 3-[(2,3-difluorophenyl)methylsulfanyl]-4-fluorobenzoic acid

3-[(2,3-difluorophenyl)methylsulfanyl]-4-fluorobenzoic acid (PubChem CID 80556469) has the molecular formula C14H9F3O2S and a molecular weight of 298.29 g/mol. Its IUPAC name is 3-[(2,3-difluorophenyl)methylsulfanyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(2,3-difluorophenyl)methylsulfanyl]-4-fluorobenzoic acid
PubChem CID80556469
Molecular FormulaC14H9F3O2S
Molecular Weight298.29 g/mol
Exact Mass298.03
IUPAC Name3-[(2,3-difluorophenyl)methylsulfanyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(SCc2cccc(F)c2F)c1
InChIInChI=1S/C14H9F3O2S/c15-10-5-4-8(14(18)19)6-12(10)20-7-9-2-1-3-11(16)13(9)17/h1-6H,7H2,(H,18,19)
InChIKeyYBXWTCXKBASXQV-UHFFFAOYSA-N
XLogP4.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-difluorophenyl)methylsulfanyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(2,3-difluorophenyl)methylsulfanyl]-4-fluorobenzoic acid (CID 80556469) is 3-[(2,3-difluorophenyl)methylsulfanyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(2,3-difluorophenyl)methylsulfanyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(2,3-difluorophenyl)methylsulfanyl]-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(SCc2cccc(F)c2F)c1.
What is the InChIKey of 3-[(2,3-difluorophenyl)methylsulfanyl]-4-fluorobenzoic acid?
The InChIKey is YBXWTCXKBASXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3O2S/c15-10-5-4-8(14(18)19)6-12(10)20-7-9-2-1-3-11(16)13(9)17/h1-6H,7H2,(H,18,19).
What are the key properties of 3-[(2,3-difluorophenyl)methylsulfanyl]-4-fluorobenzoic acid?
3-[(2,3-difluorophenyl)methylsulfanyl]-4-fluorobenzoic acid has a molecular weight of 298.29 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-difluorophenyl)methylsulfanyl]-4-fluorobenzoic acid is sourced from PubChem (CID 80556469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).