1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene

C19H20O2S — CID 10403254

IUPAC1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
SMILESCc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cc1
InChIInChI=1S/C19H20O2S/c1-14-6-8-15(9-7-14)18-4-3-5-19(18)16-10-12-17(13-11-16)22(2,20)21/h6-13H,3-5H2,1-2H3
InChIKeyDFLFDHXLMTYYEI-UHFFFAOYSA-N
MW312.43 g/mol
LogP4.49
Rot. Bonds3

About 1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene

1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene (PubChem CID 10403254) has the molecular formula C19H20O2S and a molecular weight of 312.43 g/mol. Its IUPAC name is 1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene.

Molecular Properties

Compound Name1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
PubChem CID10403254
Molecular FormulaC19H20O2S
Molecular Weight312.43 g/mol
Exact Mass312.12
IUPAC Name1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
SMILESCc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cc1
InChIInChI=1S/C19H20O2S/c1-14-6-8-15(9-7-14)18-4-3-5-19(18)16-10-12-17(13-11-16)22(2,20)21/h6-13H,3-5H2,1-2H3
InChIKeyDFLFDHXLMTYYEI-UHFFFAOYSA-N
XLogP4.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene?
The IUPAC name of 1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene (CID 10403254) is 1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene.
What is the SMILES notation for 1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene?
The canonical SMILES for 1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene is Cc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cc1.
What is the InChIKey of 1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene?
The InChIKey is DFLFDHXLMTYYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O2S/c1-14-6-8-15(9-7-14)18-4-3-5-19(18)16-10-12-17(13-11-16)22(2,20)21/h6-13H,3-5H2,1-2H3.
What are the key properties of 1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene?
1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene has a molecular weight of 312.43 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene is sourced from PubChem (CID 10403254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).