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

C20H22O3S — CID 10405126

IUPAC1-(methoxymethyl)-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
SMILESCOCc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cc1
InChIInChI=1S/C20H22O3S/c1-23-14-15-6-8-16(9-7-15)19-4-3-5-20(19)17-10-12-18(13-11-17)24(2,21)22/h6-13H,3-5,14H2,1-2H3
InChIKeyXIILQINDRFMPIR-UHFFFAOYSA-N
MW342.46 g/mol
LogP4.33
Rot. Bonds5

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

1-(methoxymethyl)-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene (PubChem CID 10405126) has the molecular formula C20H22O3S and a molecular weight of 342.46 g/mol. Its IUPAC name is 1-(methoxymethyl)-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene.

Molecular Properties

Compound Name1-(methoxymethyl)-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
PubChem CID10405126
Molecular FormulaC20H22O3S
Molecular Weight342.46 g/mol
Exact Mass342.13
IUPAC Name1-(methoxymethyl)-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
SMILESCOCc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cc1
InChIInChI=1S/C20H22O3S/c1-23-14-15-6-8-16(9-7-15)19-4-3-5-20(19)17-10-12-18(13-11-17)24(2,21)22/h6-13H,3-5,14H2,1-2H3
InChIKeyXIILQINDRFMPIR-UHFFFAOYSA-N
XLogP4.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(methoxymethyl)-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene?
The IUPAC name of 1-(methoxymethyl)-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene (CID 10405126) is 1-(methoxymethyl)-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene.
What is the SMILES notation for 1-(methoxymethyl)-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene?
The canonical SMILES for 1-(methoxymethyl)-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene is COCc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cc1.
What is the InChIKey of 1-(methoxymethyl)-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene?
The InChIKey is XIILQINDRFMPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3S/c1-23-14-15-6-8-16(9-7-15)19-4-3-5-20(19)17-10-12-18(13-11-17)24(2,21)22/h6-13H,3-5,14H2,1-2H3.
What are the key properties of 1-(methoxymethyl)-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene?
1-(methoxymethyl)-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene has a molecular weight of 342.46 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methoxymethyl)-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene is sourced from PubChem (CID 10405126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).