2,6-difluoro-3-(2,2,2-trifluoroethylsulfanylamino)benzoic acid

C9H6F5NO2S — CID 162557674

IUPAC2,6-difluoro-3-(2,2,2-trifluoroethylsulfanylamino)benzoic acid
SMILESO=C(O)c1c(F)ccc(NSCC(F)(F)F)c1F
InChIInChI=1S/C9H6F5NO2S/c10-4-1-2-5(7(11)6(4)8(16)17)15-18-3-9(12,13)14/h1-2,15H,3H2,(H,16,17)
InChIKeyRKQSSMJSXFMBQI-UHFFFAOYSA-N
MW287.21 g/mol
LogP3.29
Rot. Bonds4

About 2,6-difluoro-3-(2,2,2-trifluoroethylsulfanylamino)benzoic acid

2,6-difluoro-3-(2,2,2-trifluoroethylsulfanylamino)benzoic acid (PubChem CID 162557674) has the molecular formula C9H6F5NO2S and a molecular weight of 287.21 g/mol. Its IUPAC name is 2,6-difluoro-3-(2,2,2-trifluoroethylsulfanylamino)benzoic acid.

Molecular Properties

Compound Name2,6-difluoro-3-(2,2,2-trifluoroethylsulfanylamino)benzoic acid
PubChem CID162557674
Molecular FormulaC9H6F5NO2S
Molecular Weight287.21 g/mol
Exact Mass287.00
IUPAC Name2,6-difluoro-3-(2,2,2-trifluoroethylsulfanylamino)benzoic acid
SMILESO=C(O)c1c(F)ccc(NSCC(F)(F)F)c1F
InChIInChI=1S/C9H6F5NO2S/c10-4-1-2-5(7(11)6(4)8(16)17)15-18-3-9(12,13)14/h1-2,15H,3H2,(H,16,17)
InChIKeyRKQSSMJSXFMBQI-UHFFFAOYSA-N
XLogP3.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.21
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-difluoro-3-(propylamino)benzoic acid
CID 171338126
2,6-difluoro-3-(propylsulfanylamino)benzoyl chloride
CID 153394408
3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoic acid
CID 67052501
6-chloro-2-fluoro-3-(propylsulfanylamino)benzoic acid;ethane
CID 143384163
2,6-difluoro-3-(propylsulfinylamino)benzoic acid
CID 137483384
2,6-difluoro-3-(pentylsulfonylamino)benzoic acid
CID 135240282
3-(dimethylamino)-2,6-difluorobenzoic acid
CID 130586913
3-carboxy-2,4-difluorobenzenesulfinate
CID 118469300
2,6-difluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 83410744
3-bromo-6-fluorophthalic acid
CID 164890532
3-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-2,6-difluorobenzoic acid
CID 118177022
2-(aminomethyl)-3,6-difluorobenzoic acid
CID 115017213

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-(2,2,2-trifluoroethylsulfanylamino)benzoic acid?
The IUPAC name of 2,6-difluoro-3-(2,2,2-trifluoroethylsulfanylamino)benzoic acid (CID 162557674) is 2,6-difluoro-3-(2,2,2-trifluoroethylsulfanylamino)benzoic acid.
What is the SMILES notation for 2,6-difluoro-3-(2,2,2-trifluoroethylsulfanylamino)benzoic acid?
The canonical SMILES for 2,6-difluoro-3-(2,2,2-trifluoroethylsulfanylamino)benzoic acid is O=C(O)c1c(F)ccc(NSCC(F)(F)F)c1F.
What is the InChIKey of 2,6-difluoro-3-(2,2,2-trifluoroethylsulfanylamino)benzoic acid?
The InChIKey is RKQSSMJSXFMBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F5NO2S/c10-4-1-2-5(7(11)6(4)8(16)17)15-18-3-9(12,13)14/h1-2,15H,3H2,(H,16,17).
What are the key properties of 2,6-difluoro-3-(2,2,2-trifluoroethylsulfanylamino)benzoic acid?
2,6-difluoro-3-(2,2,2-trifluoroethylsulfanylamino)benzoic acid has a molecular weight of 287.21 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-(2,2,2-trifluoroethylsulfanylamino)benzoic acid is sourced from PubChem (CID 162557674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).