2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]-6-sulfanylbenzoic acid

C11H9F3O5S — CID 156556995

IUPAC2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]-6-sulfanylbenzoic acid
SMILESO=C(COc1cccc(S)c1C(=O)O)OCC(F)(F)F
InChIInChI=1S/C11H9F3O5S/c12-11(13,14)5-19-8(15)4-18-6-2-1-3-7(20)9(6)10(16)17/h1-3,20H,4-5H2,(H,16,17)
InChIKeyRKAILYFUKLVUBX-UHFFFAOYSA-N
MW310.25 g/mol
LogP2.16
Rot. Bonds5

About 2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]-6-sulfanylbenzoic acid

2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]-6-sulfanylbenzoic acid (PubChem CID 156556995) has the molecular formula C11H9F3O5S and a molecular weight of 310.25 g/mol. Its IUPAC name is 2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]-6-sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]-6-sulfanylbenzoic acid
PubChem CID156556995
Molecular FormulaC11H9F3O5S
Molecular Weight310.25 g/mol
Exact Mass310.01
IUPAC Name2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]-6-sulfanylbenzoic acid
SMILESO=C(COc1cccc(S)c1C(=O)O)OCC(F)(F)F
InChIInChI=1S/C11H9F3O5S/c12-11(13,14)5-19-8(15)4-18-6-2-1-3-7(20)9(6)10(16)17/h1-3,20H,4-5H2,(H,16,17)
InChIKeyRKAILYFUKLVUBX-UHFFFAOYSA-N
XLogP2.16
TPSA72.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.25
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-bis(2,2,2-trifluoroethoxy)benzoic acid
CID 21493157
2-methyl-6-(2,2,2-trifluoroethoxy)benzoic acid
CID 154815056
2,2,2-trifluoroethyl 2-(2-formylphenoxy)acetate
CID 87891614
2-hydroxy-6-(2-methoxy-2-oxoethoxy)benzoic acid
CID 21250849
2-(2,2,2-trifluoroethoxy)benzoic acid
CID 11528644
2-amino-6-[2-(trifluoromethoxy)ethoxy]benzoic acid
CID 107341705
2-fluoro-6-(2-hydroxy-2-methylpropoxy)benzoic acid
CID 107014003
methyl 2-propan-2-yloxy-6-(2,2,2-trifluoroethoxy)benzoate
CID 54424942
2-chloro-6-(2,2,2-trifluoroethoxy)benzenecarbothioamide
CID 62496555
2,6-bis(2-methylpropoxy)benzoic acid
CID 15219087
2,2,2-trifluoroethyl 2-(2-aminophenyl)acetate
CID 28689944
2,2,2-trifluoroethyl 2,6-difluorobenzoate
CID 22149750

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]-6-sulfanylbenzoic acid?
The IUPAC name of 2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]-6-sulfanylbenzoic acid (CID 156556995) is 2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]-6-sulfanylbenzoic acid.
What is the SMILES notation for 2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]-6-sulfanylbenzoic acid?
The canonical SMILES for 2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]-6-sulfanylbenzoic acid is O=C(COc1cccc(S)c1C(=O)O)OCC(F)(F)F.
What is the InChIKey of 2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]-6-sulfanylbenzoic acid?
The InChIKey is RKAILYFUKLVUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O5S/c12-11(13,14)5-19-8(15)4-18-6-2-1-3-7(20)9(6)10(16)17/h1-3,20H,4-5H2,(H,16,17).
What are the key properties of 2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]-6-sulfanylbenzoic acid?
2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]-6-sulfanylbenzoic acid has a molecular weight of 310.25 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]-6-sulfanylbenzoic acid is sourced from PubChem (CID 156556995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).