sodium 2-[4-(hydroxymethyl)phenyl]acetate

C9H9NaO3 — CID 139632629

IUPACsodium 2-[4-(hydroxymethyl)phenyl]acetate
SMILESO=C([O-])Cc1ccc(CO)cc1.[Na+]
InChIInChI=1S/C9H10O3.Na/c10-6-8-3-1-7(2-4-8)5-9(11)12;/h1-4,10H,5-6H2,(H,11,12);/q;+1/p-1
InChIKeyBCDYOAPFUGQTQA-UHFFFAOYSA-M
MW188.16 g/mol
LogP-3.52
Rot. Bonds3

About sodium 2-[4-(hydroxymethyl)phenyl]acetate

sodium 2-[4-(hydroxymethyl)phenyl]acetate (PubChem CID 139632629) has the molecular formula C9H9NaO3 and a molecular weight of 188.16 g/mol. Its IUPAC name is sodium 2-[4-(hydroxymethyl)phenyl]acetate.

Molecular Properties

Compound Namesodium 2-[4-(hydroxymethyl)phenyl]acetate
PubChem CID139632629
Molecular FormulaC9H9NaO3
Molecular Weight188.16 g/mol
Exact Mass188.04
IUPAC Namesodium 2-[4-(hydroxymethyl)phenyl]acetate
SMILESO=C([O-])Cc1ccc(CO)cc1.[Na+]
InChIInChI=1S/C9H10O3.Na/c10-6-8-3-1-7(2-4-8)5-9(11)12;/h1-4,10H,5-6H2,(H,11,12);/q;+1/p-1
InChIKeyBCDYOAPFUGQTQA-UHFFFAOYSA-M
XLogP-3.52
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.16
LogP ≤ 5-3.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-(hydroxymethyl)phenyl]acetate?
The IUPAC name of sodium 2-[4-(hydroxymethyl)phenyl]acetate (CID 139632629) is sodium 2-[4-(hydroxymethyl)phenyl]acetate.
What is the SMILES notation for sodium 2-[4-(hydroxymethyl)phenyl]acetate?
The canonical SMILES for sodium 2-[4-(hydroxymethyl)phenyl]acetate is O=C([O-])Cc1ccc(CO)cc1.[Na+].
What is the InChIKey of sodium 2-[4-(hydroxymethyl)phenyl]acetate?
The InChIKey is BCDYOAPFUGQTQA-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10O3.Na/c10-6-8-3-1-7(2-4-8)5-9(11)12;/h1-4,10H,5-6H2,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 2-[4-(hydroxymethyl)phenyl]acetate?
sodium 2-[4-(hydroxymethyl)phenyl]acetate has a molecular weight of 188.16 g/mol, XLogP of -3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-(hydroxymethyl)phenyl]acetate is sourced from PubChem (CID 139632629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).