2-oxo-2-phenoxyethanesulfonic acid

C8H8O5S — CID 23329753

IUPAC2-oxo-2-phenoxyethanesulfonic acid
SMILESO=C(CS(=O)(=O)O)Oc1ccccc1
InChIInChI=1S/C8H8O5S/c9-8(6-14(10,11)12)13-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11,12)
InChIKeyXBQDRBDLLXXHPV-UHFFFAOYSA-N
MW216.21 g/mol
LogP0.48
Rot. Bonds3

About 2-oxo-2-phenoxyethanesulfonic acid

2-oxo-2-phenoxyethanesulfonic acid (PubChem CID 23329753) has the molecular formula C8H8O5S and a molecular weight of 216.21 g/mol. Its IUPAC name is 2-oxo-2-phenoxyethanesulfonic acid.

Molecular Properties

Compound Name2-oxo-2-phenoxyethanesulfonic acid
PubChem CID23329753
Molecular FormulaC8H8O5S
Molecular Weight216.21 g/mol
Exact Mass216.01
IUPAC Name2-oxo-2-phenoxyethanesulfonic acid
SMILESO=C(CS(=O)(=O)O)Oc1ccccc1
InChIInChI=1S/C8H8O5S/c9-8(6-14(10,11)12)13-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11,12)
InChIKeyXBQDRBDLLXXHPV-UHFFFAOYSA-N
XLogP0.48
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.21
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-naphthalen-2-yloxy-2-oxoethanesulfonic acid
CID 121308554
phenyl 2-(4-methylphenyl)sulfonylacetate
CID 102223782
phenyl propanoate
CID 161258381
oxo(phenoxy)methanesulfonic acid
CID 54315564
phenyl 2-selanylacetate
CID 174249881
3-oxo-3-phenoxypropanoic acid
CID 3015801
diphenyl nonanedioate
CID 18428919
CID 161494205
CID 161494205
phenyl butanoate
CID 20354
phenyl 2-phenylacetate;zinc
CID 70522084
phenyl 3-aminopropanoate;hydrochloride
CID 67243612
lithium;hydride;phenyl 3-sulfamoyloxypropanoate
CID 174172487

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-phenoxyethanesulfonic acid?
The IUPAC name of 2-oxo-2-phenoxyethanesulfonic acid (CID 23329753) is 2-oxo-2-phenoxyethanesulfonic acid.
What is the SMILES notation for 2-oxo-2-phenoxyethanesulfonic acid?
The canonical SMILES for 2-oxo-2-phenoxyethanesulfonic acid is O=C(CS(=O)(=O)O)Oc1ccccc1.
What is the InChIKey of 2-oxo-2-phenoxyethanesulfonic acid?
The InChIKey is XBQDRBDLLXXHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O5S/c9-8(6-14(10,11)12)13-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11,12).
What are the key properties of 2-oxo-2-phenoxyethanesulfonic acid?
2-oxo-2-phenoxyethanesulfonic acid has a molecular weight of 216.21 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-phenoxyethanesulfonic acid is sourced from PubChem (CID 23329753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).