sodium 4-(2-methoxy-2-oxoethyl)phenolate

C9H9NaO3 — CID 70152543

IUPACsodium 4-(2-methoxy-2-oxoethyl)phenolate
SMILESCOC(=O)Cc1ccc([O-])cc1.[Na+]
InChIInChI=1S/C9H10O3.Na/c1-12-9(11)6-7-2-4-8(10)5-3-7;/h2-5,10H,6H2,1H3;/q;+1/p-1
InChIKeyJGKIXQVVHVHVHG-UHFFFAOYSA-M
MW188.16 g/mol
LogP-2.52
Rot. Bonds2

About sodium 4-(2-methoxy-2-oxoethyl)phenolate

sodium 4-(2-methoxy-2-oxoethyl)phenolate (PubChem CID 70152543) has the molecular formula C9H9NaO3 and a molecular weight of 188.16 g/mol. Its IUPAC name is sodium 4-(2-methoxy-2-oxoethyl)phenolate.

Molecular Properties

Compound Namesodium 4-(2-methoxy-2-oxoethyl)phenolate
PubChem CID70152543
Molecular FormulaC9H9NaO3
Molecular Weight188.16 g/mol
Exact Mass188.04
IUPAC Namesodium 4-(2-methoxy-2-oxoethyl)phenolate
SMILESCOC(=O)Cc1ccc([O-])cc1.[Na+]
InChIInChI=1S/C9H10O3.Na/c1-12-9(11)6-7-2-4-8(10)5-3-7;/h2-5,10H,6H2,1H3;/q;+1/p-1
InChIKeyJGKIXQVVHVHVHG-UHFFFAOYSA-M
XLogP-2.52
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.16
LogP ≤ 5-2.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

sodium 2,4-bis(2-methoxy-2-oxoethyl)phenolate
CID 162321881
methyl 2-[4-(methylaminomethyl)phenyl]acetate
CID 23594251
methyl 2-(4-aminophenyl)acetate;hydrochloride
CID 12918864
CID 172801156
CID 172801156
methyl 2-[4-(2-methylpropyl)phenyl]acetate
CID 10987436
methyl 2-[4-(tritiomethyl)phenyl]acetate
CID 140891676
methyl 2-[4-(4-ethylphenyl)phenyl]acetate
CID 20610301
methyl 2-(4-methylsulfanylphenyl)acetate
CID 12067662
methyl 2-[4-(4-hydroxyphenyl)phenyl]acetate
CID 86088038
methyl 2-[4-(acetyloxymethyl)phenyl]acetate
CID 14793789
ethane;methyl 2-(4-methylsulfanylphenyl)acetate
CID 144684310
methyl 2-(4-chlorosulfanylphenyl)acetate
CID 143520088

Frequently Asked Questions

What is the IUPAC name of sodium 4-(2-methoxy-2-oxoethyl)phenolate?
The IUPAC name of sodium 4-(2-methoxy-2-oxoethyl)phenolate (CID 70152543) is sodium 4-(2-methoxy-2-oxoethyl)phenolate.
What is the SMILES notation for sodium 4-(2-methoxy-2-oxoethyl)phenolate?
The canonical SMILES for sodium 4-(2-methoxy-2-oxoethyl)phenolate is COC(=O)Cc1ccc([O-])cc1.[Na+].
What is the InChIKey of sodium 4-(2-methoxy-2-oxoethyl)phenolate?
The InChIKey is JGKIXQVVHVHVHG-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10O3.Na/c1-12-9(11)6-7-2-4-8(10)5-3-7;/h2-5,10H,6H2,1H3;/q;+1/p-1.
What are the key properties of sodium 4-(2-methoxy-2-oxoethyl)phenolate?
sodium 4-(2-methoxy-2-oxoethyl)phenolate has a molecular weight of 188.16 g/mol, XLogP of -2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(2-methoxy-2-oxoethyl)phenolate is sourced from PubChem (CID 70152543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).