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

C20H22O2S — CID 22917478

IUPAC1,2-dimethyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
SMILESCc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cc1C
InChIInChI=1S/C20H22O2S/c1-14-7-8-17(13-15(14)2)20-6-4-5-19(20)16-9-11-18(12-10-16)23(3,21)22/h7-13H,4-6H2,1-3H3
InChIKeySAYVVPDPUHOTRJ-UHFFFAOYSA-N
MW326.46 g/mol
LogP4.80
Rot. Bonds3

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

1,2-dimethyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene (PubChem CID 22917478) has the molecular formula C20H22O2S and a molecular weight of 326.46 g/mol. Its IUPAC name is 1,2-dimethyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene.

Molecular Properties

Compound Name1,2-dimethyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
PubChem CID22917478
Molecular FormulaC20H22O2S
Molecular Weight326.46 g/mol
Exact Mass326.13
IUPAC Name1,2-dimethyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
SMILESCc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cc1C
InChIInChI=1S/C20H22O2S/c1-14-7-8-17(13-15(14)2)20-6-4-5-19(20)16-9-11-18(12-10-16)23(3,21)22/h7-13H,4-6H2,1-3H3
InChIKeySAYVVPDPUHOTRJ-UHFFFAOYSA-N
XLogP4.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
CID 22917259
2-chloro-3-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine
CID 22917313
1-fluoro-2-methoxy-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
CID 22917666
2-(difluoromethyl)-1-fluoro-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
CID 22917318
1,3,5-trifluoro-2-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
CID 22917374
4-[2-(3,4-dimethylphenyl)cyclopenten-1-yl]-2,6-difluorobenzenesulfonamide
CID 22747318
2-methyl-4-methylsulfonyl-1-[2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzene
CID 159398618
6-(3,4-dimethylphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene
CID 22907400
1,2-dimethyl-4-methylsulfonylbenzene;ethane
CID 142336805
2-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine
CID 22917520
2-fluoro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine
CID 22917249
3-(difluoromethyl)-2-fluoro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine
CID 22917405

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene?
The IUPAC name of 1,2-dimethyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene (CID 22917478) is 1,2-dimethyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene.
What is the SMILES notation for 1,2-dimethyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene?
The canonical SMILES for 1,2-dimethyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene is Cc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cc1C.
What is the InChIKey of 1,2-dimethyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene?
The InChIKey is SAYVVPDPUHOTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O2S/c1-14-7-8-17(13-15(14)2)20-6-4-5-19(20)16-9-11-18(12-10-16)23(3,21)22/h7-13H,4-6H2,1-3H3.
What are the key properties of 1,2-dimethyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene?
1,2-dimethyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene has a molecular weight of 326.46 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene is sourced from PubChem (CID 22917478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).