potassium (E)-2-phenylethenesulfonate

C8H7KO3S — CID 23695205

IUPACpotassium (E)-2-phenylethenesulfonate
SMILESO=S(=O)([O-])/C=C/c1ccccc1.[K+]
InChIInChI=1S/C8H8O3S.K/c9-12(10,11)7-6-8-4-2-1-3-5-8;/h1-7H,(H,9,10,11);/q;+1/p-1/b7-6+;
InChIKeyQIFCIFLDTQJGHQ-UHDJGPCESA-M
MW222.31 g/mol
LogP-1.79
Rot. Bonds2

About potassium (E)-2-phenylethenesulfonate

potassium (E)-2-phenylethenesulfonate (PubChem CID 23695205) has the molecular formula C8H7KO3S and a molecular weight of 222.31 g/mol. Its IUPAC name is potassium (E)-2-phenylethenesulfonate.

Molecular Properties

Compound Namepotassium (E)-2-phenylethenesulfonate
PubChem CID23695205
Molecular FormulaC8H7KO3S
Molecular Weight222.31 g/mol
Exact Mass221.98
IUPAC Namepotassium (E)-2-phenylethenesulfonate
SMILESO=S(=O)([O-])/C=C/c1ccccc1.[K+]
InChIInChI=1S/C8H8O3S.K/c9-12(10,11)7-6-8-4-2-1-3-5-8;/h1-7H,(H,9,10,11);/q;+1/p-1/b7-6+;
InChIKeyQIFCIFLDTQJGHQ-UHDJGPCESA-M
XLogP-1.79
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 5-1.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium (E)-2-phenylethenesulfonate?
The IUPAC name of potassium (E)-2-phenylethenesulfonate (CID 23695205) is potassium (E)-2-phenylethenesulfonate.
What is the SMILES notation for potassium (E)-2-phenylethenesulfonate?
The canonical SMILES for potassium (E)-2-phenylethenesulfonate is O=S(=O)([O-])/C=C/c1ccccc1.[K+].
What is the InChIKey of potassium (E)-2-phenylethenesulfonate?
The InChIKey is QIFCIFLDTQJGHQ-UHDJGPCESA-M. The full InChI is InChI=1S/C8H8O3S.K/c9-12(10,11)7-6-8-4-2-1-3-5-8;/h1-7H,(H,9,10,11);/q;+1/p-1/b7-6+;.
What are the key properties of potassium (E)-2-phenylethenesulfonate?
potassium (E)-2-phenylethenesulfonate has a molecular weight of 222.31 g/mol, XLogP of -1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (E)-2-phenylethenesulfonate is sourced from PubChem (CID 23695205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).