1-methoxy-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]benzene

C19H18O3S — CID 23370545

IUPAC1-methoxy-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]benzene
SMILESCOc1ccc(C2=CCC=C2c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C19H18O3S/c1-22-16-10-6-14(7-11-16)18-4-3-5-19(18)15-8-12-17(13-9-15)23(2,20)21/h4-13H,3H2,1-2H3
InChIKeyPIVHZVKBHIWVGG-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.97
Rot. Bonds4

About 1-methoxy-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]benzene

1-methoxy-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]benzene (PubChem CID 23370545) has the molecular formula C19H18O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is 1-methoxy-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]benzene.

Molecular Properties

Compound Name1-methoxy-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]benzene
PubChem CID23370545
Molecular FormulaC19H18O3S
Molecular Weight326.42 g/mol
Exact Mass326.10
IUPAC Name1-methoxy-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]benzene
SMILESCOc1ccc(C2=CCC=C2c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C19H18O3S/c1-22-16-10-6-14(7-11-16)18-4-3-5-19(18)15-8-12-17(13-9-15)23(2,20)21/h4-13H,3H2,1-2H3
InChIKeyPIVHZVKBHIWVGG-UHFFFAOYSA-N
XLogP3.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]benzene?
The IUPAC name of 1-methoxy-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]benzene (CID 23370545) is 1-methoxy-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]benzene.
What is the SMILES notation for 1-methoxy-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]benzene?
The canonical SMILES for 1-methoxy-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]benzene is COc1ccc(C2=CCC=C2c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 1-methoxy-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]benzene?
The InChIKey is PIVHZVKBHIWVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3S/c1-22-16-10-6-14(7-11-16)18-4-3-5-19(18)15-8-12-17(13-9-15)23(2,20)21/h4-13H,3H2,1-2H3.
What are the key properties of 1-methoxy-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]benzene?
1-methoxy-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]benzene has a molecular weight of 326.42 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]benzene is sourced from PubChem (CID 23370545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).