2-phenylcyclobut-2-ene-1-sulfinate

C10H9O2S- — CID 174587198

IUPAC2-phenylcyclobut-2-ene-1-sulfinate
SMILESO=S([O-])C1CC=C1c1ccccc1
InChIInChI=1S/C10H10O2S/c11-13(12)10-7-6-9(10)8-4-2-1-3-5-8/h1-6,10H,7H2,(H,11,12)/p-1
InChIKeyKVENVJDVDKYIOK-UHFFFAOYSA-M
MW193.25 g/mol
LogP1.72
Rot. Bonds2

About 2-phenylcyclobut-2-ene-1-sulfinate

2-phenylcyclobut-2-ene-1-sulfinate (PubChem CID 174587198) has the molecular formula C10H9O2S- and a molecular weight of 193.25 g/mol. Its IUPAC name is 2-phenylcyclobut-2-ene-1-sulfinate.

Molecular Properties

Compound Name2-phenylcyclobut-2-ene-1-sulfinate
PubChem CID174587198
Molecular FormulaC10H9O2S-
Molecular Weight193.25 g/mol
Exact Mass193.03
IUPAC Name2-phenylcyclobut-2-ene-1-sulfinate
SMILESO=S([O-])C1CC=C1c1ccccc1
InChIInChI=1S/C10H10O2S/c11-13(12)10-7-6-9(10)8-4-2-1-3-5-8/h1-6,10H,7H2,(H,11,12)/p-1
InChIKeyKVENVJDVDKYIOK-UHFFFAOYSA-M
XLogP1.72
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-phenylcyclobut-2-ene-1-sulfinate 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-phenylcyclobut-2-ene-1-sulfinate?
The IUPAC name of 2-phenylcyclobut-2-ene-1-sulfinate (CID 174587198) is 2-phenylcyclobut-2-ene-1-sulfinate.
What is the SMILES notation for 2-phenylcyclobut-2-ene-1-sulfinate?
The canonical SMILES for 2-phenylcyclobut-2-ene-1-sulfinate is O=S([O-])C1CC=C1c1ccccc1.
What is the InChIKey of 2-phenylcyclobut-2-ene-1-sulfinate?
The InChIKey is KVENVJDVDKYIOK-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10O2S/c11-13(12)10-7-6-9(10)8-4-2-1-3-5-8/h1-6,10H,7H2,(H,11,12)/p-1.
What are the key properties of 2-phenylcyclobut-2-ene-1-sulfinate?
2-phenylcyclobut-2-ene-1-sulfinate has a molecular weight of 193.25 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylcyclobut-2-ene-1-sulfinate is sourced from PubChem (CID 174587198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).