6-(3,4-dimethylphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene

C22H22O2S — CID 22907400

IUPAC6-(3,4-dimethylphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene
SMILESCc1ccc(C2=CC3(C=C2c2ccc(S(C)(=O)=O)cc2)CC3)cc1C
InChIInChI=1S/C22H22O2S/c1-15-4-5-18(12-16(15)2)21-14-22(10-11-22)13-20(21)17-6-8-19(9-7-17)25(3,23)24/h4-9,12-14H,10-11H2,1-3H3
InChIKeyNJIYJLSBSCNMHR-UHFFFAOYSA-N
MW350.48 g/mol
LogP4.97
Rot. Bonds3

About 6-(3,4-dimethylphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene

6-(3,4-dimethylphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene (PubChem CID 22907400) has the molecular formula C22H22O2S and a molecular weight of 350.48 g/mol. Its IUPAC name is 6-(3,4-dimethylphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene.

Molecular Properties

Compound Name6-(3,4-dimethylphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene
PubChem CID22907400
Molecular FormulaC22H22O2S
Molecular Weight350.48 g/mol
Exact Mass350.13
IUPAC Name6-(3,4-dimethylphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene
SMILESCc1ccc(C2=CC3(C=C2c2ccc(S(C)(=O)=O)cc2)CC3)cc1C
InChIInChI=1S/C22H22O2S/c1-15-4-5-18(12-16(15)2)21-14-22(10-11-22)13-20(21)17-6-8-19(9-7-17)25(3,23)24/h4-9,12-14H,10-11H2,1-3H3
InChIKeyNJIYJLSBSCNMHR-UHFFFAOYSA-N
XLogP4.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-(3,4-dimethylphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene 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 6-(3,4-dimethylphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene?
The IUPAC name of 6-(3,4-dimethylphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene (CID 22907400) is 6-(3,4-dimethylphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene.
What is the SMILES notation for 6-(3,4-dimethylphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene?
The canonical SMILES for 6-(3,4-dimethylphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene is Cc1ccc(C2=CC3(C=C2c2ccc(S(C)(=O)=O)cc2)CC3)cc1C.
What is the InChIKey of 6-(3,4-dimethylphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene?
The InChIKey is NJIYJLSBSCNMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O2S/c1-15-4-5-18(12-16(15)2)21-14-22(10-11-22)13-20(21)17-6-8-19(9-7-17)25(3,23)24/h4-9,12-14H,10-11H2,1-3H3.
What are the key properties of 6-(3,4-dimethylphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene?
6-(3,4-dimethylphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene has a molecular weight of 350.48 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 6-(3,4-dimethylphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene is sourced from PubChem (CID 22907400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).