7-(4-methylsulfonylphenyl)-6-phenylspiro[3.4]oct-6-ene

C21H22O2S — CID 18933961

IUPAC7-(4-methylsulfonylphenyl)-6-phenylspiro[3.4]oct-6-ene
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccccc3)CC3(CCC3)C2)cc1
InChIInChI=1S/C21H22O2S/c1-24(22,23)18-10-8-17(9-11-18)20-15-21(12-5-13-21)14-19(20)16-6-3-2-4-7-16/h2-4,6-11H,5,12-15H2,1H3
InChIKeyPNSGNUIRUFQZOF-UHFFFAOYSA-N
MW338.47 g/mol
LogP4.97
Rot. Bonds3

About 7-(4-methylsulfonylphenyl)-6-phenylspiro[3.4]oct-6-ene

7-(4-methylsulfonylphenyl)-6-phenylspiro[3.4]oct-6-ene (PubChem CID 18933961) has the molecular formula C21H22O2S and a molecular weight of 338.47 g/mol. Its IUPAC name is 7-(4-methylsulfonylphenyl)-6-phenylspiro[3.4]oct-6-ene.

Molecular Properties

Compound Name7-(4-methylsulfonylphenyl)-6-phenylspiro[3.4]oct-6-ene
PubChem CID18933961
Molecular FormulaC21H22O2S
Molecular Weight338.47 g/mol
Exact Mass338.13
IUPAC Name7-(4-methylsulfonylphenyl)-6-phenylspiro[3.4]oct-6-ene
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccccc3)CC3(CCC3)C2)cc1
InChIInChI=1S/C21H22O2S/c1-24(22,23)18-10-8-17(9-11-18)20-15-21(12-5-13-21)14-19(20)16-6-3-2-4-7-16/h2-4,6-11H,5,12-15H2,1H3
InChIKeyPNSGNUIRUFQZOF-UHFFFAOYSA-N
XLogP4.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-(4-methylsulfonylphenyl)-6-phenylspiro[3.4]oct-6-ene with MolForge

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

Launch Full Analysis

Related Compounds

6-(4-methylsulfanylphenyl)-7-(4-methylsulfonylphenyl)spiro[3.4]oct-6-ene
CID 18933916
6-(4-iodophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 18933968
2-methylsulfanyl-5-[6-(4-methylsulfonylphenyl)spiro[3.4]oct-6-en-7-yl]pyridine
CID 18933915
N,N-dimethyl-4-[6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-en-5-yl]aniline
CID 67570933
5-chloro-2-[6-(4-methylsulfonylphenyl)spiro[3.4]oct-6-en-7-yl]pyridine
CID 18933788
4-[6-(4-methylphenyl)spiro[3.4]oct-6-en-7-yl]benzenesulfonamide
CID 18934094
cyclohexene;1-methylsulfonyl-4-phenylbenzene
CID 68567759
5-[4-(methoxymethyl)phenyl]-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 18933947
6-(3,4-dimethoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 18934035
6-(3-chloro-4-fluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene;ethane
CID 142174476
1-[2-(4-chlorophenyl)-4,4-dimethylcyclopenten-1-yl]-4-methylsulfonylbenzene
CID 10155469
1-[4,4-dimethyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-2-fluorobenzene
CID 67744512

Frequently Asked Questions

What is the IUPAC name of 7-(4-methylsulfonylphenyl)-6-phenylspiro[3.4]oct-6-ene?
The IUPAC name of 7-(4-methylsulfonylphenyl)-6-phenylspiro[3.4]oct-6-ene (CID 18933961) is 7-(4-methylsulfonylphenyl)-6-phenylspiro[3.4]oct-6-ene.
What is the SMILES notation for 7-(4-methylsulfonylphenyl)-6-phenylspiro[3.4]oct-6-ene?
The canonical SMILES for 7-(4-methylsulfonylphenyl)-6-phenylspiro[3.4]oct-6-ene is CS(=O)(=O)c1ccc(C2=C(c3ccccc3)CC3(CCC3)C2)cc1.
What is the InChIKey of 7-(4-methylsulfonylphenyl)-6-phenylspiro[3.4]oct-6-ene?
The InChIKey is PNSGNUIRUFQZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O2S/c1-24(22,23)18-10-8-17(9-11-18)20-15-21(12-5-13-21)14-19(20)16-6-3-2-4-7-16/h2-4,6-11H,5,12-15H2,1H3.
What are the key properties of 7-(4-methylsulfonylphenyl)-6-phenylspiro[3.4]oct-6-ene?
7-(4-methylsulfonylphenyl)-6-phenylspiro[3.4]oct-6-ene has a molecular weight of 338.47 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylsulfonylphenyl)-6-phenylspiro[3.4]oct-6-ene is sourced from PubChem (CID 18933961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).