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

C9H9NaO3 — CID 162306929

IUPACsodium 2-(2-methoxy-2-oxoethyl)phenolate
SMILESCOC(=O)Cc1ccccc1[O-].[Na+]
InChIInChI=1S/C9H10O3.Na/c1-12-9(11)6-7-4-2-3-5-8(7)10;/h2-5,10H,6H2,1H3;/q;+1/p-1
InChIKeyXJOLXRKOBQIBFW-UHFFFAOYSA-M
MW188.16 g/mol
LogP-2.52
Rot. Bonds2

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

sodium 2-(2-methoxy-2-oxoethyl)phenolate (PubChem CID 162306929) has the molecular formula C9H9NaO3 and a molecular weight of 188.16 g/mol. Its IUPAC name is sodium 2-(2-methoxy-2-oxoethyl)phenolate.

Molecular Properties

Compound Namesodium 2-(2-methoxy-2-oxoethyl)phenolate
PubChem CID162306929
Molecular FormulaC9H9NaO3
Molecular Weight188.16 g/mol
Exact Mass188.04
IUPAC Namesodium 2-(2-methoxy-2-oxoethyl)phenolate
SMILESCOC(=O)Cc1ccccc1[O-].[Na+]
InChIInChI=1S/C9H10O3.Na/c1-12-9(11)6-7-4-2-3-5-8(7)10;/h2-5,10H,6H2,1H3;/q;+1/p-1
InChIKeyXJOLXRKOBQIBFW-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

2-(2-methoxy-2-oxoethyl)phenolate
CID 19356399
sodium 2,4-bis(2-methoxy-2-oxoethyl)phenolate
CID 162321881
methyl 2-[2-(2-oxopropyl)phenyl]acetate
CID 70551388
disodium;2-(2-oxidophenyl)acetate
CID 14326222
ethane;methyl 2-(2-methylphenyl)acetate
CID 142489189
methyl 2-[2-hydroxy-3-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356446
methyl 2-(2-nitrophenyl)acetate
CID 520464
methyl 2-[2-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]phenyl]acetate
CID 10243876
methyl 2-[2-(5-methylthiophen-2-yl)phenyl]acetate
CID 165167900
methyl 2-[2-(2,5-dihydropyrrol-1-yl)phenyl]acetate
CID 10398443
sodium 4-(2-methoxy-2-oxoethyl)phenolate
CID 70152543
methyl 2-[2-[bis(methylsulfonyl)amino]phenyl]acetate
CID 69384728

Frequently Asked Questions

What is the IUPAC name of sodium 2-(2-methoxy-2-oxoethyl)phenolate?
The IUPAC name of sodium 2-(2-methoxy-2-oxoethyl)phenolate (CID 162306929) is sodium 2-(2-methoxy-2-oxoethyl)phenolate.
What is the SMILES notation for sodium 2-(2-methoxy-2-oxoethyl)phenolate?
The canonical SMILES for sodium 2-(2-methoxy-2-oxoethyl)phenolate is COC(=O)Cc1ccccc1[O-].[Na+].
What is the InChIKey of sodium 2-(2-methoxy-2-oxoethyl)phenolate?
The InChIKey is XJOLXRKOBQIBFW-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10O3.Na/c1-12-9(11)6-7-4-2-3-5-8(7)10;/h2-5,10H,6H2,1H3;/q;+1/p-1.
What are the key properties of sodium 2-(2-methoxy-2-oxoethyl)phenolate?
sodium 2-(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 2-(2-methoxy-2-oxoethyl)phenolate is sourced from PubChem (CID 162306929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).