5-(cycloheptylidenemethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole

C22H24O4S — CID 10221647

IUPAC5-(cycloheptylidenemethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole
SMILESCS(=O)(=O)c1ccc(-c2cc3c(cc2C=C2CCCCCC2)OCO3)cc1
InChIInChI=1S/C22H24O4S/c1-27(23,24)19-10-8-17(9-11-19)20-14-22-21(25-15-26-22)13-18(20)12-16-6-4-2-3-5-7-16/h8-14H,2-7,15H2,1H3
InChIKeyWQJQLCMNMWEEIH-UHFFFAOYSA-N
MW384.50 g/mol
LogP5.22
Rot. Bonds3

About 5-(cycloheptylidenemethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole

5-(cycloheptylidenemethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole (PubChem CID 10221647) has the molecular formula C22H24O4S and a molecular weight of 384.50 g/mol. Its IUPAC name is 5-(cycloheptylidenemethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-(cycloheptylidenemethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole
PubChem CID10221647
Molecular FormulaC22H24O4S
Molecular Weight384.50 g/mol
Exact Mass384.14
IUPAC Name5-(cycloheptylidenemethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole
SMILESCS(=O)(=O)c1ccc(-c2cc3c(cc2C=C2CCCCCC2)OCO3)cc1
InChIInChI=1S/C22H24O4S/c1-27(23,24)19-10-8-17(9-11-19)20-14-22-21(25-15-26-22)13-18(20)12-16-6-4-2-3-5-7-16/h8-14H,2-7,15H2,1H3
InChIKeyWQJQLCMNMWEEIH-UHFFFAOYSA-N
XLogP5.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.50
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(cycloheptylidenemethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole?
The IUPAC name of 5-(cycloheptylidenemethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole (CID 10221647) is 5-(cycloheptylidenemethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole.
What is the SMILES notation for 5-(cycloheptylidenemethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole?
The canonical SMILES for 5-(cycloheptylidenemethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole is CS(=O)(=O)c1ccc(-c2cc3c(cc2C=C2CCCCCC2)OCO3)cc1.
What is the InChIKey of 5-(cycloheptylidenemethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole?
The InChIKey is WQJQLCMNMWEEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O4S/c1-27(23,24)19-10-8-17(9-11-19)20-14-22-21(25-15-26-22)13-18(20)12-16-6-4-2-3-5-7-16/h8-14H,2-7,15H2,1H3.
What are the key properties of 5-(cycloheptylidenemethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole?
5-(cycloheptylidenemethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole has a molecular weight of 384.50 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cycloheptylidenemethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole is sourced from PubChem (CID 10221647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).