3,5-difluoro-4-(4-fluorophenyl)sulfanylbenzoic acid

C13H7F3O2S — CID 63184862

IUPAC3,5-difluoro-4-(4-fluorophenyl)sulfanylbenzoic acid
SMILESO=C(O)c1cc(F)c(Sc2ccc(F)cc2)c(F)c1
InChIInChI=1S/C13H7F3O2S/c14-8-1-3-9(4-2-8)19-12-10(15)5-7(13(17)18)6-11(12)16/h1-6H,(H,17,18)
InChIKeyLRJQQKUTBGSSTG-UHFFFAOYSA-N
MW284.26 g/mol
LogP3.95
Rot. Bonds3

About 3,5-difluoro-4-(4-fluorophenyl)sulfanylbenzoic acid

3,5-difluoro-4-(4-fluorophenyl)sulfanylbenzoic acid (PubChem CID 63184862) has the molecular formula C13H7F3O2S and a molecular weight of 284.26 g/mol. Its IUPAC name is 3,5-difluoro-4-(4-fluorophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name3,5-difluoro-4-(4-fluorophenyl)sulfanylbenzoic acid
PubChem CID63184862
Molecular FormulaC13H7F3O2S
Molecular Weight284.26 g/mol
Exact Mass284.01
IUPAC Name3,5-difluoro-4-(4-fluorophenyl)sulfanylbenzoic acid
SMILESO=C(O)c1cc(F)c(Sc2ccc(F)cc2)c(F)c1
InChIInChI=1S/C13H7F3O2S/c14-8-1-3-9(4-2-8)19-12-10(15)5-7(13(17)18)6-11(12)16/h1-6H,(H,17,18)
InChIKeyLRJQQKUTBGSSTG-UHFFFAOYSA-N
XLogP3.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(4-fluorophenyl)sulfanylbenzoic acid?
The IUPAC name of 3,5-difluoro-4-(4-fluorophenyl)sulfanylbenzoic acid (CID 63184862) is 3,5-difluoro-4-(4-fluorophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 3,5-difluoro-4-(4-fluorophenyl)sulfanylbenzoic acid?
The canonical SMILES for 3,5-difluoro-4-(4-fluorophenyl)sulfanylbenzoic acid is O=C(O)c1cc(F)c(Sc2ccc(F)cc2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-(4-fluorophenyl)sulfanylbenzoic acid?
The InChIKey is LRJQQKUTBGSSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3O2S/c14-8-1-3-9(4-2-8)19-12-10(15)5-7(13(17)18)6-11(12)16/h1-6H,(H,17,18).
What are the key properties of 3,5-difluoro-4-(4-fluorophenyl)sulfanylbenzoic acid?
3,5-difluoro-4-(4-fluorophenyl)sulfanylbenzoic acid has a molecular weight of 284.26 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(4-fluorophenyl)sulfanylbenzoic acid is sourced from PubChem (CID 63184862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).