phenyl 1-oxoethanesulfonate

C8H8O4S — CID 18999205

IUPACphenyl 1-oxoethanesulfonate
SMILESCC(=O)S(=O)(=O)Oc1ccccc1
InChIInChI=1S/C8H8O4S/c1-7(9)13(10,11)12-8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyPHDUUCOVJGAQJK-UHFFFAOYSA-N
MW200.22 g/mol
LogP0.94
Rot. Bonds2

About phenyl 1-oxoethanesulfonate

phenyl 1-oxoethanesulfonate (PubChem CID 18999205) has the molecular formula C8H8O4S and a molecular weight of 200.22 g/mol. Its IUPAC name is phenyl 1-oxoethanesulfonate.

Molecular Properties

Compound Namephenyl 1-oxoethanesulfonate
PubChem CID18999205
Molecular FormulaC8H8O4S
Molecular Weight200.22 g/mol
Exact Mass200.01
IUPAC Namephenyl 1-oxoethanesulfonate
SMILESCC(=O)S(=O)(=O)Oc1ccccc1
InChIInChI=1S/C8H8O4S/c1-7(9)13(10,11)12-8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyPHDUUCOVJGAQJK-UHFFFAOYSA-N
XLogP0.94
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze phenyl 1-oxoethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;hydride;phenyl oxo(phenyl)methanesulfonate
CID 174406653
phenyl 1-oxopentadecane-1-sulfonate
CID 175255484
lithium;hydride;phenyl acetate
CID 173276859
2-phenoxysulfonyl-2-phenylsulfanylacetic acid
CID 90746421
anisole;ethane;propan-2-one
CID 164986667
sodium phenyl sulfate
CID 23678346
diphenyl ethane-1,2-disulfonate
CID 4219954
phenyl acetate;hydroiodide
CID 172788123
ethyl-oxo-phenoxy-sulfanylidene-λ6-sulfane
CID 139915928
phenyl N-benzoylsulfamate
CID 165129244
tert-butyl phenyl sulfate
CID 87155545
oxo-phenoxy-selanylidene-(trifluoromethyl)-λ6-sulfane
CID 172859449

Frequently Asked Questions

What is the IUPAC name of phenyl 1-oxoethanesulfonate?
The IUPAC name of phenyl 1-oxoethanesulfonate (CID 18999205) is phenyl 1-oxoethanesulfonate.
What is the SMILES notation for phenyl 1-oxoethanesulfonate?
The canonical SMILES for phenyl 1-oxoethanesulfonate is CC(=O)S(=O)(=O)Oc1ccccc1.
What is the InChIKey of phenyl 1-oxoethanesulfonate?
The InChIKey is PHDUUCOVJGAQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4S/c1-7(9)13(10,11)12-8-5-3-2-4-6-8/h2-6H,1H3.
What are the key properties of phenyl 1-oxoethanesulfonate?
phenyl 1-oxoethanesulfonate has a molecular weight of 200.22 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 1-oxoethanesulfonate is sourced from PubChem (CID 18999205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).