2-[(5-methylsulfonyl-3-pyridinyl)methoxy]pyridine-3-carbaldehyde;2,2,2-trifluoroacetic acid

C15H13F3N2O6S — CID 175753093

IUPAC2-[(5-methylsulfonyl-3-pyridinyl)methoxy]pyridine-3-carbaldehyde;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)c1cncc(COc2ncccc2C=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H12N2O4S.C2HF3O2/c1-20(17,18)12-5-10(6-14-7-12)9-19-13-11(8-16)3-2-4-15-13;3-2(4,5)1(6)7/h2-8H,9H2,1H3;(H,6,7)
InChIKeyZBDKESVFSJZCHV-UHFFFAOYSA-N
MW406.34 g/mol
LogP1.90
Rot. Bonds5

About 2-[(5-methylsulfonyl-3-pyridinyl)methoxy]pyridine-3-carbaldehyde;2,2,2-trifluoroacetic acid

2-[(5-methylsulfonyl-3-pyridinyl)methoxy]pyridine-3-carbaldehyde;2,2,2-trifluoroacetic acid (PubChem CID 175753093) has the molecular formula C15H13F3N2O6S and a molecular weight of 406.34 g/mol. Its IUPAC name is 2-[(5-methylsulfonyl-3-pyridinyl)methoxy]pyridine-3-carbaldehyde;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(5-methylsulfonyl-3-pyridinyl)methoxy]pyridine-3-carbaldehyde;2,2,2-trifluoroacetic acid
PubChem CID175753093
Molecular FormulaC15H13F3N2O6S
Molecular Weight406.34 g/mol
Exact Mass406.04
IUPAC Name2-[(5-methylsulfonyl-3-pyridinyl)methoxy]pyridine-3-carbaldehyde;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)c1cncc(COc2ncccc2C=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H12N2O4S.C2HF3O2/c1-20(17,18)12-5-10(6-14-7-12)9-19-13-11(8-16)3-2-4-15-13;3-2(4,5)1(6)7/h2-8H,9H2,1H3;(H,6,7)
InChIKeyZBDKESVFSJZCHV-UHFFFAOYSA-N
XLogP1.90
TPSA123.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.34
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylsulfonyl-3-pyridinyl)methoxy]pyridine-3-carbaldehyde;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(5-methylsulfonyl-3-pyridinyl)methoxy]pyridine-3-carbaldehyde;2,2,2-trifluoroacetic acid (CID 175753093) is 2-[(5-methylsulfonyl-3-pyridinyl)methoxy]pyridine-3-carbaldehyde;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(5-methylsulfonyl-3-pyridinyl)methoxy]pyridine-3-carbaldehyde;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(5-methylsulfonyl-3-pyridinyl)methoxy]pyridine-3-carbaldehyde;2,2,2-trifluoroacetic acid is CS(=O)(=O)c1cncc(COc2ncccc2C=O)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(5-methylsulfonyl-3-pyridinyl)methoxy]pyridine-3-carbaldehyde;2,2,2-trifluoroacetic acid?
The InChIKey is ZBDKESVFSJZCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S.C2HF3O2/c1-20(17,18)12-5-10(6-14-7-12)9-19-13-11(8-16)3-2-4-15-13;3-2(4,5)1(6)7/h2-8H,9H2,1H3;(H,6,7).
What are the key properties of 2-[(5-methylsulfonyl-3-pyridinyl)methoxy]pyridine-3-carbaldehyde;2,2,2-trifluoroacetic acid?
2-[(5-methylsulfonyl-3-pyridinyl)methoxy]pyridine-3-carbaldehyde;2,2,2-trifluoroacetic acid has a molecular weight of 406.34 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylsulfonyl-3-pyridinyl)methoxy]pyridine-3-carbaldehyde;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175753093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).