3-(4-phenanthridin-6-ylphenoxy)propane-1-sulfinate

C22H18NO3S- — CID 126516361

IUPAC3-(4-phenanthridin-6-ylphenoxy)propane-1-sulfinate
SMILESO=S([O-])CCCOc1ccc(-c2nc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C22H19NO3S/c24-27(25)15-5-14-26-17-12-10-16(11-13-17)22-20-8-2-1-6-18(20)19-7-3-4-9-21(19)23-22/h1-4,6-13H,5,14-15H2,(H,24,25)/p-1
InChIKeyWKUVEMSDPFTFAU-UHFFFAOYSA-M
MW376.46 g/mol
LogP4.70
Rot. Bonds6

About 3-(4-phenanthridin-6-ylphenoxy)propane-1-sulfinate

3-(4-phenanthridin-6-ylphenoxy)propane-1-sulfinate (PubChem CID 126516361) has the molecular formula C22H18NO3S- and a molecular weight of 376.46 g/mol. Its IUPAC name is 3-(4-phenanthridin-6-ylphenoxy)propane-1-sulfinate.

Molecular Properties

Compound Name3-(4-phenanthridin-6-ylphenoxy)propane-1-sulfinate
PubChem CID126516361
Molecular FormulaC22H18NO3S-
Molecular Weight376.46 g/mol
Exact Mass376.10
IUPAC Name3-(4-phenanthridin-6-ylphenoxy)propane-1-sulfinate
SMILESO=S([O-])CCCOc1ccc(-c2nc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C22H19NO3S/c24-27(25)15-5-14-26-17-12-10-16(11-13-17)22-20-8-2-1-6-18(20)19-7-3-4-9-21(19)23-22/h1-4,6-13H,5,14-15H2,(H,24,25)/p-1
InChIKeyWKUVEMSDPFTFAU-UHFFFAOYSA-M
XLogP4.70
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-phenanthridin-6-ylphenoxy)propane-1-sulfinate?
The IUPAC name of 3-(4-phenanthridin-6-ylphenoxy)propane-1-sulfinate (CID 126516361) is 3-(4-phenanthridin-6-ylphenoxy)propane-1-sulfinate.
What is the SMILES notation for 3-(4-phenanthridin-6-ylphenoxy)propane-1-sulfinate?
The canonical SMILES for 3-(4-phenanthridin-6-ylphenoxy)propane-1-sulfinate is O=S([O-])CCCOc1ccc(-c2nc3ccccc3c3ccccc23)cc1.
What is the InChIKey of 3-(4-phenanthridin-6-ylphenoxy)propane-1-sulfinate?
The InChIKey is WKUVEMSDPFTFAU-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H19NO3S/c24-27(25)15-5-14-26-17-12-10-16(11-13-17)22-20-8-2-1-6-18(20)19-7-3-4-9-21(19)23-22/h1-4,6-13H,5,14-15H2,(H,24,25)/p-1.
What are the key properties of 3-(4-phenanthridin-6-ylphenoxy)propane-1-sulfinate?
3-(4-phenanthridin-6-ylphenoxy)propane-1-sulfinate has a molecular weight of 376.46 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenanthridin-6-ylphenoxy)propane-1-sulfinate is sourced from PubChem (CID 126516361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).