2-phenylethenesulfonate

C8H7O3S- — CID 3613813

IUPAC2-phenylethenesulfonate
SMILESO=S(=O)([O-])C=Cc1ccccc1
InChIInChI=1S/C8H8O3S/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-7H,(H,9,10,11)/p-1
InChIKeyAGBXYHCHUYARJY-UHFFFAOYSA-M
MW183.21 g/mol
LogP1.20
Rot. Bonds2

About 2-phenylethenesulfonate

2-phenylethenesulfonate (PubChem CID 3613813) has the molecular formula C8H7O3S- and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-phenylethenesulfonate.

Molecular Properties

Compound Name2-phenylethenesulfonate
PubChem CID3613813
Molecular FormulaC8H7O3S-
Molecular Weight183.21 g/mol
Exact Mass183.01
IUPAC Name2-phenylethenesulfonate
SMILESO=S(=O)([O-])C=Cc1ccccc1
InChIInChI=1S/C8H8O3S/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-7H,(H,9,10,11)/p-1
InChIKeyAGBXYHCHUYARJY-UHFFFAOYSA-M
XLogP1.20
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.20
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 2-phenylethenesulfonate?
The IUPAC name of 2-phenylethenesulfonate (CID 3613813) is 2-phenylethenesulfonate.
What is the SMILES notation for 2-phenylethenesulfonate?
The canonical SMILES for 2-phenylethenesulfonate is O=S(=O)([O-])C=Cc1ccccc1.
What is the InChIKey of 2-phenylethenesulfonate?
The InChIKey is AGBXYHCHUYARJY-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8O3S/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-7H,(H,9,10,11)/p-1.
What are the key properties of 2-phenylethenesulfonate?
2-phenylethenesulfonate has a molecular weight of 183.21 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethenesulfonate is sourced from PubChem (CID 3613813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).