sodium 4-oxo-7-(5-phenoxypentylsulfanyl)chromene-2-carboxylate

C21H19NaO5S — CID 90674904

IUPACsodium 4-oxo-7-(5-phenoxypentylsulfanyl)chromene-2-carboxylate
SMILESO=C([O-])c1cc(=O)c2ccc(SCCCCCOc3ccccc3)cc2o1.[Na+]
InChIInChI=1S/C21H20O5S.Na/c22-18-14-20(21(23)24)26-19-13-16(9-10-17(18)19)27-12-6-2-5-11-25-15-7-3-1-4-8-15;/h1,3-4,7-10,13-14H,2,5-6,11-12H2,(H,23,24);/q;+1/p-1
InChIKeyIUUBMWYRNIBJAI-UHFFFAOYSA-M
MW406.44 g/mol
LogP0.50
Rot. Bonds9

About sodium 4-oxo-7-(5-phenoxypentylsulfanyl)chromene-2-carboxylate

sodium 4-oxo-7-(5-phenoxypentylsulfanyl)chromene-2-carboxylate (PubChem CID 90674904) has the molecular formula C21H19NaO5S and a molecular weight of 406.44 g/mol. Its IUPAC name is sodium 4-oxo-7-(5-phenoxypentylsulfanyl)chromene-2-carboxylate.

Molecular Properties

Compound Namesodium 4-oxo-7-(5-phenoxypentylsulfanyl)chromene-2-carboxylate
PubChem CID90674904
Molecular FormulaC21H19NaO5S
Molecular Weight406.44 g/mol
Exact Mass406.09
IUPAC Namesodium 4-oxo-7-(5-phenoxypentylsulfanyl)chromene-2-carboxylate
SMILESO=C([O-])c1cc(=O)c2ccc(SCCCCCOc3ccccc3)cc2o1.[Na+]
InChIInChI=1S/C21H20O5S.Na/c22-18-14-20(21(23)24)26-19-13-16(9-10-17(18)19)27-12-6-2-5-11-25-15-7-3-1-4-8-15;/h1,3-4,7-10,13-14H,2,5-6,11-12H2,(H,23,24);/q;+1/p-1
InChIKeyIUUBMWYRNIBJAI-UHFFFAOYSA-M
XLogP0.50
TPSA79.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 4-oxo-7-(5-phenoxypentylsulfanyl)chromene-2-carboxylate?
The IUPAC name of sodium 4-oxo-7-(5-phenoxypentylsulfanyl)chromene-2-carboxylate (CID 90674904) is sodium 4-oxo-7-(5-phenoxypentylsulfanyl)chromene-2-carboxylate.
What is the SMILES notation for sodium 4-oxo-7-(5-phenoxypentylsulfanyl)chromene-2-carboxylate?
The canonical SMILES for sodium 4-oxo-7-(5-phenoxypentylsulfanyl)chromene-2-carboxylate is O=C([O-])c1cc(=O)c2ccc(SCCCCCOc3ccccc3)cc2o1.[Na+].
What is the InChIKey of sodium 4-oxo-7-(5-phenoxypentylsulfanyl)chromene-2-carboxylate?
The InChIKey is IUUBMWYRNIBJAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20O5S.Na/c22-18-14-20(21(23)24)26-19-13-16(9-10-17(18)19)27-12-6-2-5-11-25-15-7-3-1-4-8-15;/h1,3-4,7-10,13-14H,2,5-6,11-12H2,(H,23,24);/q;+1/p-1.
What are the key properties of sodium 4-oxo-7-(5-phenoxypentylsulfanyl)chromene-2-carboxylate?
sodium 4-oxo-7-(5-phenoxypentylsulfanyl)chromene-2-carboxylate has a molecular weight of 406.44 g/mol, XLogP of 0.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-oxo-7-(5-phenoxypentylsulfanyl)chromene-2-carboxylate is sourced from PubChem (CID 90674904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).