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

C20H22O4S — CID 10155334

IUPAC5-(cyclopentylmethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole
SMILESCS(=O)(=O)c1ccc(-c2cc3c(cc2CC2CCCC2)OCO3)cc1
InChIInChI=1S/C20H22O4S/c1-25(21,22)17-8-6-15(7-9-17)18-12-20-19(23-13-24-20)11-16(18)10-14-4-2-3-5-14/h6-9,11-12,14H,2-5,10,13H2,1H3
InChIKeyIHWCLOAIFKWMLX-UHFFFAOYSA-N
MW358.46 g/mol
LogP4.22
Rot. Bonds4

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

5-(cyclopentylmethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole (PubChem CID 10155334) has the molecular formula C20H22O4S and a molecular weight of 358.46 g/mol. Its IUPAC name is 5-(cyclopentylmethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-(cyclopentylmethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole
PubChem CID10155334
Molecular FormulaC20H22O4S
Molecular Weight358.46 g/mol
Exact Mass358.12
IUPAC Name5-(cyclopentylmethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole
SMILESCS(=O)(=O)c1ccc(-c2cc3c(cc2CC2CCCC2)OCO3)cc1
InChIInChI=1S/C20H22O4S/c1-25(21,22)17-8-6-15(7-9-17)18-12-20-19(23-13-24-20)11-16(18)10-14-4-2-3-5-14/h6-9,11-12,14H,2-5,10,13H2,1H3
InChIKeyIHWCLOAIFKWMLX-UHFFFAOYSA-N
XLogP4.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopentylmethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole?
The IUPAC name of 5-(cyclopentylmethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole (CID 10155334) is 5-(cyclopentylmethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole.
What is the SMILES notation for 5-(cyclopentylmethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole?
The canonical SMILES for 5-(cyclopentylmethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole is CS(=O)(=O)c1ccc(-c2cc3c(cc2CC2CCCC2)OCO3)cc1.
What is the InChIKey of 5-(cyclopentylmethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole?
The InChIKey is IHWCLOAIFKWMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4S/c1-25(21,22)17-8-6-15(7-9-17)18-12-20-19(23-13-24-20)11-16(18)10-14-4-2-3-5-14/h6-9,11-12,14H,2-5,10,13H2,1H3.
What are the key properties of 5-(cyclopentylmethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole?
5-(cyclopentylmethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole has a molecular weight of 358.46 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopentylmethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole is sourced from PubChem (CID 10155334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).