2,4-bis(trifluoromethyl)benzamide;6-phenoxypyridine-3-sulfonic acid

C20H14F6N2O5S — CID 87659481

IUPAC2,4-bis(trifluoromethyl)benzamide;6-phenoxypyridine-3-sulfonic acid
SMILESNC(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F.O=S(=O)(O)c1ccc(Oc2ccccc2)nc1
InChIInChI=1S/C11H9NO4S.C9H5F6NO/c13-17(14,15)10-6-7-11(12-8-10)16-9-4-2-1-3-5-9;10-8(11,12)4-1-2-5(7(16)17)6(3-4)9(13,14)15/h1-8H,(H,13,14,15);1-3H,(H2,16,17)
InChIKeyAAUKEWJAPJUCHC-UHFFFAOYSA-N
MW508.40 g/mol
LogP4.94
Rot. Bonds4

About 2,4-bis(trifluoromethyl)benzamide;6-phenoxypyridine-3-sulfonic acid

2,4-bis(trifluoromethyl)benzamide;6-phenoxypyridine-3-sulfonic acid (PubChem CID 87659481) has the molecular formula C20H14F6N2O5S and a molecular weight of 508.40 g/mol. Its IUPAC name is 2,4-bis(trifluoromethyl)benzamide;6-phenoxypyridine-3-sulfonic acid.

Molecular Properties

Compound Name2,4-bis(trifluoromethyl)benzamide;6-phenoxypyridine-3-sulfonic acid
PubChem CID87659481
Molecular FormulaC20H14F6N2O5S
Molecular Weight508.40 g/mol
Exact Mass508.05
IUPAC Name2,4-bis(trifluoromethyl)benzamide;6-phenoxypyridine-3-sulfonic acid
SMILESNC(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F.O=S(=O)(O)c1ccc(Oc2ccccc2)nc1
InChIInChI=1S/C11H9NO4S.C9H5F6NO/c13-17(14,15)10-6-7-11(12-8-10)16-9-4-2-1-3-5-9;10-8(11,12)4-1-2-5(7(16)17)6(3-4)9(13,14)15/h1-8H,(H,13,14,15);1-3H,(H2,16,17)
InChIKeyAAUKEWJAPJUCHC-UHFFFAOYSA-N
XLogP4.94
TPSA119.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.40
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(trifluoromethyl)benzamide;6-phenoxypyridine-3-sulfonic acid?
The IUPAC name of 2,4-bis(trifluoromethyl)benzamide;6-phenoxypyridine-3-sulfonic acid (CID 87659481) is 2,4-bis(trifluoromethyl)benzamide;6-phenoxypyridine-3-sulfonic acid.
What is the SMILES notation for 2,4-bis(trifluoromethyl)benzamide;6-phenoxypyridine-3-sulfonic acid?
The canonical SMILES for 2,4-bis(trifluoromethyl)benzamide;6-phenoxypyridine-3-sulfonic acid is NC(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F.O=S(=O)(O)c1ccc(Oc2ccccc2)nc1.
What is the InChIKey of 2,4-bis(trifluoromethyl)benzamide;6-phenoxypyridine-3-sulfonic acid?
The InChIKey is AAUKEWJAPJUCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4S.C9H5F6NO/c13-17(14,15)10-6-7-11(12-8-10)16-9-4-2-1-3-5-9;10-8(11,12)4-1-2-5(7(16)17)6(3-4)9(13,14)15/h1-8H,(H,13,14,15);1-3H,(H2,16,17).
What are the key properties of 2,4-bis(trifluoromethyl)benzamide;6-phenoxypyridine-3-sulfonic acid?
2,4-bis(trifluoromethyl)benzamide;6-phenoxypyridine-3-sulfonic acid has a molecular weight of 508.40 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(trifluoromethyl)benzamide;6-phenoxypyridine-3-sulfonic acid is sourced from PubChem (CID 87659481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).