sodium 2-[hydroxy-(2-hydroxy-6-methylphenoxy)-sulfidophosphaniumyl]oxy-3-methylphenolate

C14H14NaO5PS — CID 101310850

IUPACsodium 2-[hydroxy-(2-hydroxy-6-methylphenoxy)-sulfidophosphaniumyl]oxy-3-methylphenolate
SMILESCc1cccc([O-])c1O[P+](O)([S-])Oc1c(C)cccc1O.[Na+]
InChIInChI=1S/C14H15O5PS.Na/c1-9-5-3-7-11(15)13(9)18-20(17,21)19-14-10(2)6-4-8-12(14)16;/h3-8,15-16H,1-2H3,(H,17,21);/q;+1/p-1
InChIKeyWFKXHRXSFONTPO-UHFFFAOYSA-M
MW348.29 g/mol
LogP-0.24
Rot. Bonds4

About sodium 2-[hydroxy-(2-hydroxy-6-methylphenoxy)-sulfidophosphaniumyl]oxy-3-methylphenolate

sodium 2-[hydroxy-(2-hydroxy-6-methylphenoxy)-sulfidophosphaniumyl]oxy-3-methylphenolate (PubChem CID 101310850) has the molecular formula C14H14NaO5PS and a molecular weight of 348.29 g/mol. Its IUPAC name is sodium 2-[hydroxy-(2-hydroxy-6-methylphenoxy)-sulfidophosphaniumyl]oxy-3-methylphenolate.

Molecular Properties

Compound Namesodium 2-[hydroxy-(2-hydroxy-6-methylphenoxy)-sulfidophosphaniumyl]oxy-3-methylphenolate
PubChem CID101310850
Molecular FormulaC14H14NaO5PS
Molecular Weight348.29 g/mol
Exact Mass348.02
IUPAC Namesodium 2-[hydroxy-(2-hydroxy-6-methylphenoxy)-sulfidophosphaniumyl]oxy-3-methylphenolate
SMILESCc1cccc([O-])c1O[P+](O)([S-])Oc1c(C)cccc1O.[Na+]
InChIInChI=1S/C14H15O5PS.Na/c1-9-5-3-7-11(15)13(9)18-20(17,21)19-14-10(2)6-4-8-12(14)16;/h3-8,15-16H,1-2H3,(H,17,21);/q;+1/p-1
InChIKeyWFKXHRXSFONTPO-UHFFFAOYSA-M
XLogP-0.24
TPSA81.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[hydroxy-(2-hydroxy-6-methylphenoxy)-sulfidophosphaniumyl]oxy-3-methylphenolate?
The IUPAC name of sodium 2-[hydroxy-(2-hydroxy-6-methylphenoxy)-sulfidophosphaniumyl]oxy-3-methylphenolate (CID 101310850) is sodium 2-[hydroxy-(2-hydroxy-6-methylphenoxy)-sulfidophosphaniumyl]oxy-3-methylphenolate.
What is the SMILES notation for sodium 2-[hydroxy-(2-hydroxy-6-methylphenoxy)-sulfidophosphaniumyl]oxy-3-methylphenolate?
The canonical SMILES for sodium 2-[hydroxy-(2-hydroxy-6-methylphenoxy)-sulfidophosphaniumyl]oxy-3-methylphenolate is Cc1cccc([O-])c1O[P+](O)([S-])Oc1c(C)cccc1O.[Na+].
What is the InChIKey of sodium 2-[hydroxy-(2-hydroxy-6-methylphenoxy)-sulfidophosphaniumyl]oxy-3-methylphenolate?
The InChIKey is WFKXHRXSFONTPO-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H15O5PS.Na/c1-9-5-3-7-11(15)13(9)18-20(17,21)19-14-10(2)6-4-8-12(14)16;/h3-8,15-16H,1-2H3,(H,17,21);/q;+1/p-1.
What are the key properties of sodium 2-[hydroxy-(2-hydroxy-6-methylphenoxy)-sulfidophosphaniumyl]oxy-3-methylphenolate?
sodium 2-[hydroxy-(2-hydroxy-6-methylphenoxy)-sulfidophosphaniumyl]oxy-3-methylphenolate has a molecular weight of 348.29 g/mol, XLogP of -0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[hydroxy-(2-hydroxy-6-methylphenoxy)-sulfidophosphaniumyl]oxy-3-methylphenolate is sourced from PubChem (CID 101310850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).