3-(2,2,2-trifluoroethanethioyl)oxybenzoic acid

C9H5F3O3S — CID 91880502

IUPAC3-(2,2,2-trifluoroethanethioyl)oxybenzoic acid
SMILESO=C(O)c1cccc(OC(=S)C(F)(F)F)c1
InChIInChI=1S/C9H5F3O3S/c10-9(11,12)8(16)15-6-3-1-2-5(4-6)7(13)14/h1-4H,(H,13,14)
InChIKeyAIOUZMVWEDWYKM-UHFFFAOYSA-N
MW250.20 g/mol
LogP2.65
Rot. Bonds2

About 3-(2,2,2-trifluoroethanethioyl)oxybenzoic acid

3-(2,2,2-trifluoroethanethioyl)oxybenzoic acid (PubChem CID 91880502) has the molecular formula C9H5F3O3S and a molecular weight of 250.20 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethanethioyl)oxybenzoic acid.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethanethioyl)oxybenzoic acid
PubChem CID91880502
Molecular FormulaC9H5F3O3S
Molecular Weight250.20 g/mol
Exact Mass249.99
IUPAC Name3-(2,2,2-trifluoroethanethioyl)oxybenzoic acid
SMILESO=C(O)c1cccc(OC(=S)C(F)(F)F)c1
InChIInChI=1S/C9H5F3O3S/c10-9(11,12)8(16)15-6-3-1-2-5(4-6)7(13)14/h1-4H,(H,13,14)
InChIKeyAIOUZMVWEDWYKM-UHFFFAOYSA-N
XLogP2.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.20
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethanethioyl)oxybenzoic acid?
The IUPAC name of 3-(2,2,2-trifluoroethanethioyl)oxybenzoic acid (CID 91880502) is 3-(2,2,2-trifluoroethanethioyl)oxybenzoic acid.
What is the SMILES notation for 3-(2,2,2-trifluoroethanethioyl)oxybenzoic acid?
The canonical SMILES for 3-(2,2,2-trifluoroethanethioyl)oxybenzoic acid is O=C(O)c1cccc(OC(=S)C(F)(F)F)c1.
What is the InChIKey of 3-(2,2,2-trifluoroethanethioyl)oxybenzoic acid?
The InChIKey is AIOUZMVWEDWYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3O3S/c10-9(11,12)8(16)15-6-3-1-2-5(4-6)7(13)14/h1-4H,(H,13,14).
What are the key properties of 3-(2,2,2-trifluoroethanethioyl)oxybenzoic acid?
3-(2,2,2-trifluoroethanethioyl)oxybenzoic acid has a molecular weight of 250.20 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethanethioyl)oxybenzoic acid is sourced from PubChem (CID 91880502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).