2-phenylethenesulfinate

C8H7O2S- — CID 85437187

IUPAC2-phenylethenesulfinate
SMILESO=S([O-])C=Cc1ccccc1
InChIInChI=1S/C8H8O2S/c9-11(10)7-6-8-4-2-1-3-5-8/h1-7H,(H,9,10)/p-1
InChIKeySBPHKWNOKKNYKP-UHFFFAOYSA-M
MW167.21 g/mol
LogP1.54
Rot. Bonds2

About 2-phenylethenesulfinate

2-phenylethenesulfinate (PubChem CID 85437187) has the molecular formula C8H7O2S- and a molecular weight of 167.21 g/mol. Its IUPAC name is 2-phenylethenesulfinate.

Molecular Properties

Compound Name2-phenylethenesulfinate
PubChem CID85437187
Molecular FormulaC8H7O2S-
Molecular Weight167.21 g/mol
Exact Mass167.02
IUPAC Name2-phenylethenesulfinate
SMILESO=S([O-])C=Cc1ccccc1
InChIInChI=1S/C8H8O2S/c9-11(10)7-6-8-4-2-1-3-5-8/h1-7H,(H,9,10)/p-1
InChIKeySBPHKWNOKKNYKP-UHFFFAOYSA-M
XLogP1.54
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-phenylethenesulfinate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-phenylethenesulfinate?
The IUPAC name of 2-phenylethenesulfinate (CID 85437187) is 2-phenylethenesulfinate.
What is the SMILES notation for 2-phenylethenesulfinate?
The canonical SMILES for 2-phenylethenesulfinate is O=S([O-])C=Cc1ccccc1.
What is the InChIKey of 2-phenylethenesulfinate?
The InChIKey is SBPHKWNOKKNYKP-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8O2S/c9-11(10)7-6-8-4-2-1-3-5-8/h1-7H,(H,9,10)/p-1.
What are the key properties of 2-phenylethenesulfinate?
2-phenylethenesulfinate has a molecular weight of 167.21 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethenesulfinate is sourced from PubChem (CID 85437187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).