6-methoxy-3-nitro-2-(5,5,5-trifluoropentylsulfonyl)pyridine

C11H13F3N2O5S — CID 142411397

IUPAC6-methoxy-3-nitro-2-(5,5,5-trifluoropentylsulfonyl)pyridine
SMILESCOc1ccc([N+](=O)[O-])c(S(=O)(=O)CCCCC(F)(F)F)n1
InChIInChI=1S/C11H13F3N2O5S/c1-21-9-5-4-8(16(17)18)10(15-9)22(19,20)7-3-2-6-11(12,13)14/h4-5H,2-3,6-7H2,1H3
InChIKeyBUNHUQIQWIQANA-UHFFFAOYSA-N
MW342.30 g/mol
LogP2.50
Rot. Bonds7

About 6-methoxy-3-nitro-2-(5,5,5-trifluoropentylsulfonyl)pyridine

6-methoxy-3-nitro-2-(5,5,5-trifluoropentylsulfonyl)pyridine (PubChem CID 142411397) has the molecular formula C11H13F3N2O5S and a molecular weight of 342.30 g/mol. Its IUPAC name is 6-methoxy-3-nitro-2-(5,5,5-trifluoropentylsulfonyl)pyridine.

Molecular Properties

Compound Name6-methoxy-3-nitro-2-(5,5,5-trifluoropentylsulfonyl)pyridine
PubChem CID142411397
Molecular FormulaC11H13F3N2O5S
Molecular Weight342.30 g/mol
Exact Mass342.05
IUPAC Name6-methoxy-3-nitro-2-(5,5,5-trifluoropentylsulfonyl)pyridine
SMILESCOc1ccc([N+](=O)[O-])c(S(=O)(=O)CCCCC(F)(F)F)n1
InChIInChI=1S/C11H13F3N2O5S/c1-21-9-5-4-8(16(17)18)10(15-9)22(19,20)7-3-2-6-11(12,13)14/h4-5H,2-3,6-7H2,1H3
InChIKeyBUNHUQIQWIQANA-UHFFFAOYSA-N
XLogP2.50
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-nitro-2-(5,5,5-trifluoropentylsulfonyl)pyridine?
The IUPAC name of 6-methoxy-3-nitro-2-(5,5,5-trifluoropentylsulfonyl)pyridine (CID 142411397) is 6-methoxy-3-nitro-2-(5,5,5-trifluoropentylsulfonyl)pyridine.
What is the SMILES notation for 6-methoxy-3-nitro-2-(5,5,5-trifluoropentylsulfonyl)pyridine?
The canonical SMILES for 6-methoxy-3-nitro-2-(5,5,5-trifluoropentylsulfonyl)pyridine is COc1ccc([N+](=O)[O-])c(S(=O)(=O)CCCCC(F)(F)F)n1.
What is the InChIKey of 6-methoxy-3-nitro-2-(5,5,5-trifluoropentylsulfonyl)pyridine?
The InChIKey is BUNHUQIQWIQANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O5S/c1-21-9-5-4-8(16(17)18)10(15-9)22(19,20)7-3-2-6-11(12,13)14/h4-5H,2-3,6-7H2,1H3.
What are the key properties of 6-methoxy-3-nitro-2-(5,5,5-trifluoropentylsulfonyl)pyridine?
6-methoxy-3-nitro-2-(5,5,5-trifluoropentylsulfonyl)pyridine has a molecular weight of 342.30 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-nitro-2-(5,5,5-trifluoropentylsulfonyl)pyridine is sourced from PubChem (CID 142411397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).