1-methylsulfonyl-4-(2-phenylcyclopenten-1-yl)benzene

C18H18O2S — CID 10447425

IUPAC1-methylsulfonyl-4-(2-phenylcyclopenten-1-yl)benzene
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccccc3)CCC2)cc1
InChIInChI=1S/C18H18O2S/c1-21(19,20)16-12-10-15(11-13-16)18-9-5-8-17(18)14-6-3-2-4-7-14/h2-4,6-7,10-13H,5,8-9H2,1H3
InChIKeyAMUHOYIQEKDLJN-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.18
Rot. Bonds3

About 1-methylsulfonyl-4-(2-phenylcyclopenten-1-yl)benzene

1-methylsulfonyl-4-(2-phenylcyclopenten-1-yl)benzene (PubChem CID 10447425) has the molecular formula C18H18O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-methylsulfonyl-4-(2-phenylcyclopenten-1-yl)benzene.

Molecular Properties

Compound Name1-methylsulfonyl-4-(2-phenylcyclopenten-1-yl)benzene
PubChem CID10447425
Molecular FormulaC18H18O2S
Molecular Weight298.41 g/mol
Exact Mass298.10
IUPAC Name1-methylsulfonyl-4-(2-phenylcyclopenten-1-yl)benzene
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccccc3)CCC2)cc1
InChIInChI=1S/C18H18O2S/c1-21(19,20)16-12-10-15(11-13-16)18-9-5-8-17(18)14-6-3-2-4-7-14/h2-4,6-7,10-13H,5,8-9H2,1H3
InChIKeyAMUHOYIQEKDLJN-UHFFFAOYSA-N
XLogP4.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.18
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-methylsulfonyl-4-(2-phenylcyclopenten-1-yl)benzene?
The IUPAC name of 1-methylsulfonyl-4-(2-phenylcyclopenten-1-yl)benzene (CID 10447425) is 1-methylsulfonyl-4-(2-phenylcyclopenten-1-yl)benzene.
What is the SMILES notation for 1-methylsulfonyl-4-(2-phenylcyclopenten-1-yl)benzene?
The canonical SMILES for 1-methylsulfonyl-4-(2-phenylcyclopenten-1-yl)benzene is CS(=O)(=O)c1ccc(C2=C(c3ccccc3)CCC2)cc1.
What is the InChIKey of 1-methylsulfonyl-4-(2-phenylcyclopenten-1-yl)benzene?
The InChIKey is AMUHOYIQEKDLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2S/c1-21(19,20)16-12-10-15(11-13-16)18-9-5-8-17(18)14-6-3-2-4-7-14/h2-4,6-7,10-13H,5,8-9H2,1H3.
What are the key properties of 1-methylsulfonyl-4-(2-phenylcyclopenten-1-yl)benzene?
1-methylsulfonyl-4-(2-phenylcyclopenten-1-yl)benzene has a molecular weight of 298.41 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-(2-phenylcyclopenten-1-yl)benzene is sourced from PubChem (CID 10447425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).