5-bromo-2-(methoxymethyl)-7-methylsulfonyl-2,3-dihydro-1,4-benzodioxine

C11H13BrO5S — CID 118021303

IUPAC5-bromo-2-(methoxymethyl)-7-methylsulfonyl-2,3-dihydro-1,4-benzodioxine
SMILESCOCC1COc2c(Br)cc(S(C)(=O)=O)cc2O1
InChIInChI=1S/C11H13BrO5S/c1-15-5-7-6-16-11-9(12)3-8(18(2,13)14)4-10(11)17-7/h3-4,7H,5-6H2,1-2H3
InChIKeyXAIYDNAGQAPOHU-UHFFFAOYSA-N
MW337.19 g/mol
LogP1.64
Rot. Bonds3

About 5-bromo-2-(methoxymethyl)-7-methylsulfonyl-2,3-dihydro-1,4-benzodioxine

5-bromo-2-(methoxymethyl)-7-methylsulfonyl-2,3-dihydro-1,4-benzodioxine (PubChem CID 118021303) has the molecular formula C11H13BrO5S and a molecular weight of 337.19 g/mol. Its IUPAC name is 5-bromo-2-(methoxymethyl)-7-methylsulfonyl-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name5-bromo-2-(methoxymethyl)-7-methylsulfonyl-2,3-dihydro-1,4-benzodioxine
PubChem CID118021303
Molecular FormulaC11H13BrO5S
Molecular Weight337.19 g/mol
Exact Mass335.97
IUPAC Name5-bromo-2-(methoxymethyl)-7-methylsulfonyl-2,3-dihydro-1,4-benzodioxine
SMILESCOCC1COc2c(Br)cc(S(C)(=O)=O)cc2O1
InChIInChI=1S/C11H13BrO5S/c1-15-5-7-6-16-11-9(12)3-8(18(2,13)14)4-10(11)17-7/h3-4,7H,5-6H2,1-2H3
InChIKeyXAIYDNAGQAPOHU-UHFFFAOYSA-N
XLogP1.64
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.19
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(methoxymethyl)-7-methylsulfonyl-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 5-bromo-2-(methoxymethyl)-7-methylsulfonyl-2,3-dihydro-1,4-benzodioxine (CID 118021303) is 5-bromo-2-(methoxymethyl)-7-methylsulfonyl-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 5-bromo-2-(methoxymethyl)-7-methylsulfonyl-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 5-bromo-2-(methoxymethyl)-7-methylsulfonyl-2,3-dihydro-1,4-benzodioxine is COCC1COc2c(Br)cc(S(C)(=O)=O)cc2O1.
What is the InChIKey of 5-bromo-2-(methoxymethyl)-7-methylsulfonyl-2,3-dihydro-1,4-benzodioxine?
The InChIKey is XAIYDNAGQAPOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO5S/c1-15-5-7-6-16-11-9(12)3-8(18(2,13)14)4-10(11)17-7/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 5-bromo-2-(methoxymethyl)-7-methylsulfonyl-2,3-dihydro-1,4-benzodioxine?
5-bromo-2-(methoxymethyl)-7-methylsulfonyl-2,3-dihydro-1,4-benzodioxine has a molecular weight of 337.19 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(methoxymethyl)-7-methylsulfonyl-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 118021303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).