5-(2,4-difluorophenyl)-2-(2-sulfanylethyl)benzoic acid

C15H12F2O2S — CID 145031901

IUPAC5-(2,4-difluorophenyl)-2-(2-sulfanylethyl)benzoic acid
SMILESO=C(O)c1cc(-c2ccc(F)cc2F)ccc1CCS
InChIInChI=1S/C15H12F2O2S/c16-11-3-4-12(14(17)8-11)10-2-1-9(5-6-20)13(7-10)15(18)19/h1-4,7-8,20H,5-6H2,(H,18,19)
InChIKeySLRQNGUKTASNGI-UHFFFAOYSA-N
MW294.32 g/mol
LogP3.80
Rot. Bonds4

About 5-(2,4-difluorophenyl)-2-(2-sulfanylethyl)benzoic acid

5-(2,4-difluorophenyl)-2-(2-sulfanylethyl)benzoic acid (PubChem CID 145031901) has the molecular formula C15H12F2O2S and a molecular weight of 294.32 g/mol. Its IUPAC name is 5-(2,4-difluorophenyl)-2-(2-sulfanylethyl)benzoic acid.

Molecular Properties

Compound Name5-(2,4-difluorophenyl)-2-(2-sulfanylethyl)benzoic acid
PubChem CID145031901
Molecular FormulaC15H12F2O2S
Molecular Weight294.32 g/mol
Exact Mass294.05
IUPAC Name5-(2,4-difluorophenyl)-2-(2-sulfanylethyl)benzoic acid
SMILESO=C(O)c1cc(-c2ccc(F)cc2F)ccc1CCS
InChIInChI=1S/C15H12F2O2S/c16-11-3-4-12(14(17)8-11)10-2-1-9(5-6-20)13(7-10)15(18)19/h1-4,7-8,20H,5-6H2,(H,18,19)
InChIKeySLRQNGUKTASNGI-UHFFFAOYSA-N
XLogP3.80
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluorophenyl)-2-(2-sulfanylethyl)benzoic acid?
The IUPAC name of 5-(2,4-difluorophenyl)-2-(2-sulfanylethyl)benzoic acid (CID 145031901) is 5-(2,4-difluorophenyl)-2-(2-sulfanylethyl)benzoic acid.
What is the SMILES notation for 5-(2,4-difluorophenyl)-2-(2-sulfanylethyl)benzoic acid?
The canonical SMILES for 5-(2,4-difluorophenyl)-2-(2-sulfanylethyl)benzoic acid is O=C(O)c1cc(-c2ccc(F)cc2F)ccc1CCS.
What is the InChIKey of 5-(2,4-difluorophenyl)-2-(2-sulfanylethyl)benzoic acid?
The InChIKey is SLRQNGUKTASNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2O2S/c16-11-3-4-12(14(17)8-11)10-2-1-9(5-6-20)13(7-10)15(18)19/h1-4,7-8,20H,5-6H2,(H,18,19).
What are the key properties of 5-(2,4-difluorophenyl)-2-(2-sulfanylethyl)benzoic acid?
5-(2,4-difluorophenyl)-2-(2-sulfanylethyl)benzoic acid has a molecular weight of 294.32 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-difluorophenyl)-2-(2-sulfanylethyl)benzoic acid is sourced from PubChem (CID 145031901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).