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

C21H22O4S — CID 10133748

IUPAC5-(cyclohexylidenemethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole
SMILESCS(=O)(=O)c1ccc(-c2cc3c(cc2C=C2CCCCC2)OCO3)cc1
InChIInChI=1S/C21H22O4S/c1-26(22,23)18-9-7-16(8-10-18)19-13-21-20(24-14-25-21)12-17(19)11-15-5-3-2-4-6-15/h7-13H,2-6,14H2,1H3
InChIKeyLACBINJSDGZDKB-UHFFFAOYSA-N
MW370.47 g/mol
LogP4.83
Rot. Bonds3

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

5-(cyclohexylidenemethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole (PubChem CID 10133748) has the molecular formula C21H22O4S and a molecular weight of 370.47 g/mol. Its IUPAC name is 5-(cyclohexylidenemethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-(cyclohexylidenemethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole
PubChem CID10133748
Molecular FormulaC21H22O4S
Molecular Weight370.47 g/mol
Exact Mass370.12
IUPAC Name5-(cyclohexylidenemethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole
SMILESCS(=O)(=O)c1ccc(-c2cc3c(cc2C=C2CCCCC2)OCO3)cc1
InChIInChI=1S/C21H22O4S/c1-26(22,23)18-9-7-16(8-10-18)19-13-21-20(24-14-25-21)12-17(19)11-15-5-3-2-4-6-15/h7-13H,2-6,14H2,1H3
InChIKeyLACBINJSDGZDKB-UHFFFAOYSA-N
XLogP4.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylidenemethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole?
The IUPAC name of 5-(cyclohexylidenemethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole (CID 10133748) is 5-(cyclohexylidenemethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole.
What is the SMILES notation for 5-(cyclohexylidenemethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole?
The canonical SMILES for 5-(cyclohexylidenemethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole is CS(=O)(=O)c1ccc(-c2cc3c(cc2C=C2CCCCC2)OCO3)cc1.
What is the InChIKey of 5-(cyclohexylidenemethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole?
The InChIKey is LACBINJSDGZDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4S/c1-26(22,23)18-9-7-16(8-10-18)19-13-21-20(24-14-25-21)12-17(19)11-15-5-3-2-4-6-15/h7-13H,2-6,14H2,1H3.
What are the key properties of 5-(cyclohexylidenemethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole?
5-(cyclohexylidenemethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole has a molecular weight of 370.47 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylidenemethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole is sourced from PubChem (CID 10133748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).