3-(trifluoromethylsulfanyl)benzoic acid

C8H5F3O2S — CID 688330

IUPAC3-(trifluoromethylsulfanyl)benzoic acid
SMILESO=C(O)c1cccc(SC(F)(F)F)c1
InChIInChI=1S/C8H5F3O2S/c9-8(10,11)14-6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)
InChIKeyIVGAPIVNQABETQ-UHFFFAOYSA-N
MW222.19 g/mol
LogP3.00
Rot. Bonds2

About 3-(trifluoromethylsulfanyl)benzoic acid

3-(trifluoromethylsulfanyl)benzoic acid (PubChem CID 688330) has the molecular formula C8H5F3O2S and a molecular weight of 222.19 g/mol. Its IUPAC name is 3-(trifluoromethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name3-(trifluoromethylsulfanyl)benzoic acid
PubChem CID688330
Molecular FormulaC8H5F3O2S
Molecular Weight222.19 g/mol
Exact Mass222.00
IUPAC Name3-(trifluoromethylsulfanyl)benzoic acid
SMILESO=C(O)c1cccc(SC(F)(F)F)c1
InChIInChI=1S/C8H5F3O2S/c9-8(10,11)14-6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)
InChIKeyIVGAPIVNQABETQ-UHFFFAOYSA-N
XLogP3.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethylsulfanyl)benzoic acid?
The IUPAC name of 3-(trifluoromethylsulfanyl)benzoic acid (CID 688330) is 3-(trifluoromethylsulfanyl)benzoic acid.
What is the SMILES notation for 3-(trifluoromethylsulfanyl)benzoic acid?
The canonical SMILES for 3-(trifluoromethylsulfanyl)benzoic acid is O=C(O)c1cccc(SC(F)(F)F)c1.
What is the InChIKey of 3-(trifluoromethylsulfanyl)benzoic acid?
The InChIKey is IVGAPIVNQABETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3O2S/c9-8(10,11)14-6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13).
What are the key properties of 3-(trifluoromethylsulfanyl)benzoic acid?
3-(trifluoromethylsulfanyl)benzoic acid has a molecular weight of 222.19 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylsulfanyl)benzoic acid is sourced from PubChem (CID 688330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).