2-[3-(phenoxymethyl)phenyl]sulfonylacetic acid

C15H14O5S — CID 515136

IUPAC2-[3-(phenoxymethyl)phenyl]sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)c1cccc(COc2ccccc2)c1
InChIInChI=1S/C15H14O5S/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)
InChIKeyWZPSQGDXNRBFPS-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.12
Rot. Bonds6

About 2-[3-(phenoxymethyl)phenyl]sulfonylacetic acid

2-[3-(phenoxymethyl)phenyl]sulfonylacetic acid (PubChem CID 515136) has the molecular formula C15H14O5S and a molecular weight of 306.34 g/mol. Its IUPAC name is 2-[3-(phenoxymethyl)phenyl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[3-(phenoxymethyl)phenyl]sulfonylacetic acid
PubChem CID515136
Molecular FormulaC15H14O5S
Molecular Weight306.34 g/mol
Exact Mass306.06
IUPAC Name2-[3-(phenoxymethyl)phenyl]sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)c1cccc(COc2ccccc2)c1
InChIInChI=1S/C15H14O5S/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)
InChIKeyWZPSQGDXNRBFPS-UHFFFAOYSA-N
XLogP2.12
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(phenoxymethyl)phenyl]sulfonylacetic acid?
The IUPAC name of 2-[3-(phenoxymethyl)phenyl]sulfonylacetic acid (CID 515136) is 2-[3-(phenoxymethyl)phenyl]sulfonylacetic acid.
What is the SMILES notation for 2-[3-(phenoxymethyl)phenyl]sulfonylacetic acid?
The canonical SMILES for 2-[3-(phenoxymethyl)phenyl]sulfonylacetic acid is O=C(O)CS(=O)(=O)c1cccc(COc2ccccc2)c1.
What is the InChIKey of 2-[3-(phenoxymethyl)phenyl]sulfonylacetic acid?
The InChIKey is WZPSQGDXNRBFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O5S/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).
What are the key properties of 2-[3-(phenoxymethyl)phenyl]sulfonylacetic acid?
2-[3-(phenoxymethyl)phenyl]sulfonylacetic acid has a molecular weight of 306.34 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(phenoxymethyl)phenyl]sulfonylacetic acid is sourced from PubChem (CID 515136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).