6-methoxy-3-nitro-2-octylsulfonylpyridine

C14H22N2O5S — CID 135308484

IUPAC6-methoxy-3-nitro-2-octylsulfonylpyridine
SMILESCCCCCCCCS(=O)(=O)c1nc(OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O5S/c1-3-4-5-6-7-8-11-22(19,20)14-12(16(17)18)9-10-13(15-14)21-2/h9-10H,3-8,11H2,1-2H3
InChIKeyIWWYNZVSYXACOJ-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.13
Rot. Bonds10

About 6-methoxy-3-nitro-2-octylsulfonylpyridine

6-methoxy-3-nitro-2-octylsulfonylpyridine (PubChem CID 135308484) has the molecular formula C14H22N2O5S and a molecular weight of 330.41 g/mol. Its IUPAC name is 6-methoxy-3-nitro-2-octylsulfonylpyridine.

Molecular Properties

Compound Name6-methoxy-3-nitro-2-octylsulfonylpyridine
PubChem CID135308484
Molecular FormulaC14H22N2O5S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name6-methoxy-3-nitro-2-octylsulfonylpyridine
SMILESCCCCCCCCS(=O)(=O)c1nc(OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O5S/c1-3-4-5-6-7-8-11-22(19,20)14-12(16(17)18)9-10-13(15-14)21-2/h9-10H,3-8,11H2,1-2H3
InChIKeyIWWYNZVSYXACOJ-UHFFFAOYSA-N
XLogP3.13
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.13
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-octylsulfonylpyridine?
The IUPAC name of 6-methoxy-3-nitro-2-octylsulfonylpyridine (CID 135308484) is 6-methoxy-3-nitro-2-octylsulfonylpyridine.
What is the SMILES notation for 6-methoxy-3-nitro-2-octylsulfonylpyridine?
The canonical SMILES for 6-methoxy-3-nitro-2-octylsulfonylpyridine is CCCCCCCCS(=O)(=O)c1nc(OC)ccc1[N+](=O)[O-].
What is the InChIKey of 6-methoxy-3-nitro-2-octylsulfonylpyridine?
The InChIKey is IWWYNZVSYXACOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O5S/c1-3-4-5-6-7-8-11-22(19,20)14-12(16(17)18)9-10-13(15-14)21-2/h9-10H,3-8,11H2,1-2H3.
What are the key properties of 6-methoxy-3-nitro-2-octylsulfonylpyridine?
6-methoxy-3-nitro-2-octylsulfonylpyridine has a molecular weight of 330.41 g/mol, XLogP of 3.13, 10 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-octylsulfonylpyridine is sourced from PubChem (CID 135308484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).