5-[(2,5-difluorophenyl)sulfanylmethyl]-2-fluorobenzoic acid

C14H9F3O2S — CID 107881371

IUPAC5-[(2,5-difluorophenyl)sulfanylmethyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(CSc2cc(F)ccc2F)ccc1F
InChIInChI=1S/C14H9F3O2S/c15-9-2-4-12(17)13(6-9)20-7-8-1-3-11(16)10(5-8)14(18)19/h1-6H,7H2,(H,18,19)
InChIKeyGVXOFNYDVVQVPM-UHFFFAOYSA-N
MW298.29 g/mol
LogP4.09
Rot. Bonds4

About 5-[(2,5-difluorophenyl)sulfanylmethyl]-2-fluorobenzoic acid

5-[(2,5-difluorophenyl)sulfanylmethyl]-2-fluorobenzoic acid (PubChem CID 107881371) has the molecular formula C14H9F3O2S and a molecular weight of 298.29 g/mol. Its IUPAC name is 5-[(2,5-difluorophenyl)sulfanylmethyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(2,5-difluorophenyl)sulfanylmethyl]-2-fluorobenzoic acid
PubChem CID107881371
Molecular FormulaC14H9F3O2S
Molecular Weight298.29 g/mol
Exact Mass298.03
IUPAC Name5-[(2,5-difluorophenyl)sulfanylmethyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(CSc2cc(F)ccc2F)ccc1F
InChIInChI=1S/C14H9F3O2S/c15-9-2-4-12(17)13(6-9)20-7-8-1-3-11(16)10(5-8)14(18)19/h1-6H,7H2,(H,18,19)
InChIKeyGVXOFNYDVVQVPM-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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Related Compounds

2-[(2,5-difluorophenyl)sulfanylmethyl]pyridine-3-carboxylic acid
CID 114198319
2-fluoro-5-[(3-methylphenyl)sulfanylmethyl]benzoic acid
CID 114012294
2,4-difluorobenzoic acid;2,5-difluorobenzoic acid
CID 161054103
4-[(2,4-difluorophenyl)sulfanylmethyl]-2-methoxybenzoic acid
CID 106794231
5-(chloromethyl)-2-fluorobenzoic acid
CID 112692924
3-[(2,5-difluorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 63099818
2-fluoro-5-(2-hydroxyethyl)benzoic acid
CID 2774487
2-fluoro-5-(pentylsulfanylmethyl)benzoic acid
CID 107881450
5-(2,2-dimethylpropyl)-2-fluorobenzoic acid
CID 115026901
5-[(2-bromo-5-fluorophenoxy)methyl]-2-fluorobenzoic acid
CID 107881254
5-[(2-bromo-4-fluorophenoxy)methyl]-2-fluorobenzoic acid
CID 107881036
2-fluoro-5-[(propan-2-ylamino)methyl]benzoic acid
CID 117222086

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-difluorophenyl)sulfanylmethyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[(2,5-difluorophenyl)sulfanylmethyl]-2-fluorobenzoic acid (CID 107881371) is 5-[(2,5-difluorophenyl)sulfanylmethyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(2,5-difluorophenyl)sulfanylmethyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[(2,5-difluorophenyl)sulfanylmethyl]-2-fluorobenzoic acid is O=C(O)c1cc(CSc2cc(F)ccc2F)ccc1F.
What is the InChIKey of 5-[(2,5-difluorophenyl)sulfanylmethyl]-2-fluorobenzoic acid?
The InChIKey is GVXOFNYDVVQVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3O2S/c15-9-2-4-12(17)13(6-9)20-7-8-1-3-11(16)10(5-8)14(18)19/h1-6H,7H2,(H,18,19).
What are the key properties of 5-[(2,5-difluorophenyl)sulfanylmethyl]-2-fluorobenzoic acid?
5-[(2,5-difluorophenyl)sulfanylmethyl]-2-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 5-[(2,5-difluorophenyl)sulfanylmethyl]-2-fluorobenzoic acid is sourced from PubChem (CID 107881371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).