phenyl 3-nitro-6-phenylperoxysulfanylpyridine-2-sulfinate

C17H12N2O6S2 — CID 23568376

IUPACphenyl 3-nitro-6-phenylperoxysulfanylpyridine-2-sulfinate
SMILESO=[N+]([O-])c1ccc(SOOc2ccccc2)nc1S(=O)Oc1ccccc1
InChIInChI=1S/C17H12N2O6S2/c20-19(21)15-11-12-16(26-25-23-13-7-3-1-4-8-13)18-17(15)27(22)24-14-9-5-2-6-10-14/h1-12H
InChIKeyRHTGIWRFEZFNAA-UHFFFAOYSA-N
MW404.43 g/mol
LogP4.11
Rot. Bonds8

About phenyl 3-nitro-6-phenylperoxysulfanylpyridine-2-sulfinate

phenyl 3-nitro-6-phenylperoxysulfanylpyridine-2-sulfinate (PubChem CID 23568376) has the molecular formula C17H12N2O6S2 and a molecular weight of 404.43 g/mol. Its IUPAC name is phenyl 3-nitro-6-phenylperoxysulfanylpyridine-2-sulfinate.

Molecular Properties

Compound Namephenyl 3-nitro-6-phenylperoxysulfanylpyridine-2-sulfinate
PubChem CID23568376
Molecular FormulaC17H12N2O6S2
Molecular Weight404.43 g/mol
Exact Mass404.01
IUPAC Namephenyl 3-nitro-6-phenylperoxysulfanylpyridine-2-sulfinate
SMILESO=[N+]([O-])c1ccc(SOOc2ccccc2)nc1S(=O)Oc1ccccc1
InChIInChI=1S/C17H12N2O6S2/c20-19(21)15-11-12-16(26-25-23-13-7-3-1-4-8-13)18-17(15)27(22)24-14-9-5-2-6-10-14/h1-12H
InChIKeyRHTGIWRFEZFNAA-UHFFFAOYSA-N
XLogP4.11
TPSA100.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 3-nitro-6-phenylperoxysulfanylpyridine-2-sulfinate?
The IUPAC name of phenyl 3-nitro-6-phenylperoxysulfanylpyridine-2-sulfinate (CID 23568376) is phenyl 3-nitro-6-phenylperoxysulfanylpyridine-2-sulfinate.
What is the SMILES notation for phenyl 3-nitro-6-phenylperoxysulfanylpyridine-2-sulfinate?
The canonical SMILES for phenyl 3-nitro-6-phenylperoxysulfanylpyridine-2-sulfinate is O=[N+]([O-])c1ccc(SOOc2ccccc2)nc1S(=O)Oc1ccccc1.
What is the InChIKey of phenyl 3-nitro-6-phenylperoxysulfanylpyridine-2-sulfinate?
The InChIKey is RHTGIWRFEZFNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O6S2/c20-19(21)15-11-12-16(26-25-23-13-7-3-1-4-8-13)18-17(15)27(22)24-14-9-5-2-6-10-14/h1-12H.
What are the key properties of phenyl 3-nitro-6-phenylperoxysulfanylpyridine-2-sulfinate?
phenyl 3-nitro-6-phenylperoxysulfanylpyridine-2-sulfinate has a molecular weight of 404.43 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-nitro-6-phenylperoxysulfanylpyridine-2-sulfinate is sourced from PubChem (CID 23568376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).