sodium 4-propoxycarbonylphenolate

C10H11NaO3 — CID 23679044

IUPACsodium 4-propoxycarbonylphenolate
SMILESCCCOC(=O)c1ccc([O-])cc1.[Na+]
InChIInChI=1S/C10H12O3.Na/c1-2-7-13-10(12)8-3-5-9(11)6-4-8;/h3-6,11H,2,7H2,1H3;/q;+1/p-1
InChIKeyIXMINYBUNCWGER-UHFFFAOYSA-M
MW202.19 g/mol
LogP-1.67
Rot. Bonds3

About sodium 4-propoxycarbonylphenolate

sodium 4-propoxycarbonylphenolate (PubChem CID 23679044) has the molecular formula C10H11NaO3 and a molecular weight of 202.19 g/mol. Its IUPAC name is sodium 4-propoxycarbonylphenolate.

Molecular Properties

Compound Namesodium 4-propoxycarbonylphenolate
PubChem CID23679044
Molecular FormulaC10H11NaO3
Molecular Weight202.19 g/mol
Exact Mass202.06
IUPAC Namesodium 4-propoxycarbonylphenolate
SMILESCCCOC(=O)c1ccc([O-])cc1.[Na+]
InChIInChI=1S/C10H12O3.Na/c1-2-7-13-10(12)8-3-5-9(11)6-4-8;/h3-6,11H,2,7H2,1H3;/q;+1/p-1
InChIKeyIXMINYBUNCWGER-UHFFFAOYSA-M
XLogP-1.67
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.19
LogP ≤ 5-1.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 4-propoxycarbonylphenolate?
The IUPAC name of sodium 4-propoxycarbonylphenolate (CID 23679044) is sodium 4-propoxycarbonylphenolate.
What is the SMILES notation for sodium 4-propoxycarbonylphenolate?
The canonical SMILES for sodium 4-propoxycarbonylphenolate is CCCOC(=O)c1ccc([O-])cc1.[Na+].
What is the InChIKey of sodium 4-propoxycarbonylphenolate?
The InChIKey is IXMINYBUNCWGER-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12O3.Na/c1-2-7-13-10(12)8-3-5-9(11)6-4-8;/h3-6,11H,2,7H2,1H3;/q;+1/p-1.
What are the key properties of sodium 4-propoxycarbonylphenolate?
sodium 4-propoxycarbonylphenolate has a molecular weight of 202.19 g/mol, XLogP of -1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-propoxycarbonylphenolate is sourced from PubChem (CID 23679044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).