5-(methylsulfonylmethyl)-1,3-benzodioxole

C9H10O4S — CID 66844900

IUPAC5-(methylsulfonylmethyl)-1,3-benzodioxole
SMILESCS(=O)(=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C9H10O4S/c1-14(10,11)5-7-2-3-8-9(4-7)13-6-12-8/h2-4H,5-6H2,1H3
InChIKeyHUYBZSXYMPQLEM-UHFFFAOYSA-N
MW214.24 g/mol
LogP0.96
Rot. Bonds2

About 5-(methylsulfonylmethyl)-1,3-benzodioxole

5-(methylsulfonylmethyl)-1,3-benzodioxole (PubChem CID 66844900) has the molecular formula C9H10O4S and a molecular weight of 214.24 g/mol. Its IUPAC name is 5-(methylsulfonylmethyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-(methylsulfonylmethyl)-1,3-benzodioxole
PubChem CID66844900
Molecular FormulaC9H10O4S
Molecular Weight214.24 g/mol
Exact Mass214.03
IUPAC Name5-(methylsulfonylmethyl)-1,3-benzodioxole
SMILESCS(=O)(=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C9H10O4S/c1-14(10,11)5-7-2-3-8-9(4-7)13-6-12-8/h2-4H,5-6H2,1H3
InChIKeyHUYBZSXYMPQLEM-UHFFFAOYSA-N
XLogP0.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(methylsulfonylmethyl)-1,3-benzodioxole?
The IUPAC name of 5-(methylsulfonylmethyl)-1,3-benzodioxole (CID 66844900) is 5-(methylsulfonylmethyl)-1,3-benzodioxole.
What is the SMILES notation for 5-(methylsulfonylmethyl)-1,3-benzodioxole?
The canonical SMILES for 5-(methylsulfonylmethyl)-1,3-benzodioxole is CS(=O)(=O)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 5-(methylsulfonylmethyl)-1,3-benzodioxole?
The InChIKey is HUYBZSXYMPQLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4S/c1-14(10,11)5-7-2-3-8-9(4-7)13-6-12-8/h2-4H,5-6H2,1H3.
What are the key properties of 5-(methylsulfonylmethyl)-1,3-benzodioxole?
5-(methylsulfonylmethyl)-1,3-benzodioxole has a molecular weight of 214.24 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylsulfonylmethyl)-1,3-benzodioxole is sourced from PubChem (CID 66844900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).