5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-1,3-benzodioxole

C19H18O4S — CID 10712340

IUPAC5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-1,3-benzodioxole
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc4c(c3)OCO4)CCC2)cc1
InChIInChI=1S/C19H18O4S/c1-24(20,21)15-8-5-13(6-9-15)16-3-2-4-17(16)14-7-10-18-19(11-14)23-12-22-18/h5-11H,2-4,12H2,1H3
InChIKeyYOSNNHRQINRFKF-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.91
Rot. Bonds3

About 5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-1,3-benzodioxole

5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-1,3-benzodioxole (PubChem CID 10712340) has the molecular formula C19H18O4S and a molecular weight of 342.42 g/mol. Its IUPAC name is 5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-1,3-benzodioxole
PubChem CID10712340
Molecular FormulaC19H18O4S
Molecular Weight342.42 g/mol
Exact Mass342.09
IUPAC Name5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-1,3-benzodioxole
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc4c(c3)OCO4)CCC2)cc1
InChIInChI=1S/C19H18O4S/c1-24(20,21)15-8-5-13(6-9-15)16-3-2-4-17(16)14-7-10-18-19(11-14)23-12-22-18/h5-11H,2-4,12H2,1H3
InChIKeyYOSNNHRQINRFKF-UHFFFAOYSA-N
XLogP3.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-1,3-benzodioxole?
The IUPAC name of 5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-1,3-benzodioxole (CID 10712340) is 5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-1,3-benzodioxole.
What is the SMILES notation for 5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-1,3-benzodioxole?
The canonical SMILES for 5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-1,3-benzodioxole is CS(=O)(=O)c1ccc(C2=C(c3ccc4c(c3)OCO4)CCC2)cc1.
What is the InChIKey of 5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-1,3-benzodioxole?
The InChIKey is YOSNNHRQINRFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4S/c1-24(20,21)15-8-5-13(6-9-15)16-3-2-4-17(16)14-7-10-18-19(11-14)23-12-22-18/h5-11H,2-4,12H2,1H3.
What are the key properties of 5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-1,3-benzodioxole?
5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-1,3-benzodioxole has a molecular weight of 342.42 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-1,3-benzodioxole is sourced from PubChem (CID 10712340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).