5-hydroxy-2-(3,3,4,4,4-pentafluorobutoxy)-N-(trifluoromethylsulfonyl)benzamide

C12H9F8NO5S — CID 168826330

IUPAC5-hydroxy-2-(3,3,4,4,4-pentafluorobutoxy)-N-(trifluoromethylsulfonyl)benzamide
SMILESO=C(NS(=O)(=O)C(F)(F)F)c1cc(O)ccc1OCCC(F)(F)C(F)(F)F
InChIInChI=1S/C12H9F8NO5S/c13-10(14,11(15,16)17)3-4-26-8-2-1-6(22)5-7(8)9(23)21-27(24,25)12(18,19)20/h1-2,5,22H,3-4H2,(H,21,23)
InChIKeyRVQFMXKROWUUQC-UHFFFAOYSA-N
MW431.26 g/mol
LogP2.94
Rot. Bonds6

About 5-hydroxy-2-(3,3,4,4,4-pentafluorobutoxy)-N-(trifluoromethylsulfonyl)benzamide

5-hydroxy-2-(3,3,4,4,4-pentafluorobutoxy)-N-(trifluoromethylsulfonyl)benzamide (PubChem CID 168826330) has the molecular formula C12H9F8NO5S and a molecular weight of 431.26 g/mol. Its IUPAC name is 5-hydroxy-2-(3,3,4,4,4-pentafluorobutoxy)-N-(trifluoromethylsulfonyl)benzamide.

Molecular Properties

Compound Name5-hydroxy-2-(3,3,4,4,4-pentafluorobutoxy)-N-(trifluoromethylsulfonyl)benzamide
PubChem CID168826330
Molecular FormulaC12H9F8NO5S
Molecular Weight431.26 g/mol
Exact Mass431.01
IUPAC Name5-hydroxy-2-(3,3,4,4,4-pentafluorobutoxy)-N-(trifluoromethylsulfonyl)benzamide
SMILESO=C(NS(=O)(=O)C(F)(F)F)c1cc(O)ccc1OCCC(F)(F)C(F)(F)F
InChIInChI=1S/C12H9F8NO5S/c13-10(14,11(15,16)17)3-4-26-8-2-1-6(22)5-7(8)9(23)21-27(24,25)12(18,19)20/h1-2,5,22H,3-4H2,(H,21,23)
InChIKeyRVQFMXKROWUUQC-UHFFFAOYSA-N
XLogP2.94
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.26
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(3,3,4,4,4-pentafluorobutoxy)-N-(trifluoromethylsulfonyl)benzamide?
The IUPAC name of 5-hydroxy-2-(3,3,4,4,4-pentafluorobutoxy)-N-(trifluoromethylsulfonyl)benzamide (CID 168826330) is 5-hydroxy-2-(3,3,4,4,4-pentafluorobutoxy)-N-(trifluoromethylsulfonyl)benzamide.
What is the SMILES notation for 5-hydroxy-2-(3,3,4,4,4-pentafluorobutoxy)-N-(trifluoromethylsulfonyl)benzamide?
The canonical SMILES for 5-hydroxy-2-(3,3,4,4,4-pentafluorobutoxy)-N-(trifluoromethylsulfonyl)benzamide is O=C(NS(=O)(=O)C(F)(F)F)c1cc(O)ccc1OCCC(F)(F)C(F)(F)F.
What is the InChIKey of 5-hydroxy-2-(3,3,4,4,4-pentafluorobutoxy)-N-(trifluoromethylsulfonyl)benzamide?
The InChIKey is RVQFMXKROWUUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F8NO5S/c13-10(14,11(15,16)17)3-4-26-8-2-1-6(22)5-7(8)9(23)21-27(24,25)12(18,19)20/h1-2,5,22H,3-4H2,(H,21,23).
What are the key properties of 5-hydroxy-2-(3,3,4,4,4-pentafluorobutoxy)-N-(trifluoromethylsulfonyl)benzamide?
5-hydroxy-2-(3,3,4,4,4-pentafluorobutoxy)-N-(trifluoromethylsulfonyl)benzamide has a molecular weight of 431.26 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(3,3,4,4,4-pentafluorobutoxy)-N-(trifluoromethylsulfonyl)benzamide is sourced from PubChem (CID 168826330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).