sodium 2-[3-(phenoxymethyl)phenyl]sulfonylacetate

C15H13NaO5S — CID 44591166

IUPACsodium 2-[3-(phenoxymethyl)phenyl]sulfonylacetate
SMILESO=C([O-])CS(=O)(=O)c1cccc(COc2ccccc2)c1.[Na+]
InChIInChI=1S/C15H14O5S.Na/c16-15(17)11-21(18,19)14-8-4-5-12(9-14)10-20-13-6-2-1-3-7-13;/h1-9H,10-11H2,(H,16,17);/q;+1/p-1
InChIKeyHUZJINWFRQTHTH-UHFFFAOYSA-M
MW328.32 g/mol
LogP-2.21
Rot. Bonds6

About sodium 2-[3-(phenoxymethyl)phenyl]sulfonylacetate

sodium 2-[3-(phenoxymethyl)phenyl]sulfonylacetate (PubChem CID 44591166) has the molecular formula C15H13NaO5S and a molecular weight of 328.32 g/mol. Its IUPAC name is sodium 2-[3-(phenoxymethyl)phenyl]sulfonylacetate.

Molecular Properties

Compound Namesodium 2-[3-(phenoxymethyl)phenyl]sulfonylacetate
PubChem CID44591166
Molecular FormulaC15H13NaO5S
Molecular Weight328.32 g/mol
Exact Mass328.04
IUPAC Namesodium 2-[3-(phenoxymethyl)phenyl]sulfonylacetate
SMILESO=C([O-])CS(=O)(=O)c1cccc(COc2ccccc2)c1.[Na+]
InChIInChI=1S/C15H14O5S.Na/c16-15(17)11-21(18,19)14-8-4-5-12(9-14)10-20-13-6-2-1-3-7-13;/h1-9H,10-11H2,(H,16,17);/q;+1/p-1
InChIKeyHUZJINWFRQTHTH-UHFFFAOYSA-M
XLogP-2.21
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 5-2.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[3-(phenoxymethyl)phenyl]sulfonylacetate?
The IUPAC name of sodium 2-[3-(phenoxymethyl)phenyl]sulfonylacetate (CID 44591166) is sodium 2-[3-(phenoxymethyl)phenyl]sulfonylacetate.
What is the SMILES notation for sodium 2-[3-(phenoxymethyl)phenyl]sulfonylacetate?
The canonical SMILES for sodium 2-[3-(phenoxymethyl)phenyl]sulfonylacetate is O=C([O-])CS(=O)(=O)c1cccc(COc2ccccc2)c1.[Na+].
What is the InChIKey of sodium 2-[3-(phenoxymethyl)phenyl]sulfonylacetate?
The InChIKey is HUZJINWFRQTHTH-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14O5S.Na/c16-15(17)11-21(18,19)14-8-4-5-12(9-14)10-20-13-6-2-1-3-7-13;/h1-9H,10-11H2,(H,16,17);/q;+1/p-1.
What are the key properties of sodium 2-[3-(phenoxymethyl)phenyl]sulfonylacetate?
sodium 2-[3-(phenoxymethyl)phenyl]sulfonylacetate has a molecular weight of 328.32 g/mol, XLogP of -2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[3-(phenoxymethyl)phenyl]sulfonylacetate is sourced from PubChem (CID 44591166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).