phenyl ethenesulfonate

C8H8O3S — CID 564920

IUPACphenyl ethenesulfonate
SMILESC=CS(=O)(=O)Oc1ccccc1
InChIInChI=1S/C8H8O3S/c1-2-12(9,10)11-8-6-4-3-5-7-8/h2-7H,1H2
InChIKeyCILDJVVXNMDAGY-UHFFFAOYSA-N
MW184.22 g/mol
LogP1.54
Rot. Bonds3

About phenyl ethenesulfonate

phenyl ethenesulfonate (PubChem CID 564920) has the molecular formula C8H8O3S and a molecular weight of 184.22 g/mol. Its IUPAC name is phenyl ethenesulfonate.

Molecular Properties

Compound Namephenyl ethenesulfonate
PubChem CID564920
Molecular FormulaC8H8O3S
Molecular Weight184.22 g/mol
Exact Mass184.02
IUPAC Namephenyl ethenesulfonate
SMILESC=CS(=O)(=O)Oc1ccccc1
InChIInChI=1S/C8H8O3S/c1-2-12(9,10)11-8-6-4-3-5-7-8/h2-7H,1H2
InChIKeyCILDJVVXNMDAGY-UHFFFAOYSA-N
XLogP1.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl ethenesulfonate?
The IUPAC name of phenyl ethenesulfonate (CID 564920) is phenyl ethenesulfonate.
What is the SMILES notation for phenyl ethenesulfonate?
The canonical SMILES for phenyl ethenesulfonate is C=CS(=O)(=O)Oc1ccccc1.
What is the InChIKey of phenyl ethenesulfonate?
The InChIKey is CILDJVVXNMDAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3S/c1-2-12(9,10)11-8-6-4-3-5-7-8/h2-7H,1H2.
What are the key properties of phenyl ethenesulfonate?
phenyl ethenesulfonate has a molecular weight of 184.22 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl ethenesulfonate is sourced from PubChem (CID 564920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).