2-(bromomethyl)-7-methylsulfonyl-4H-1,3-benzodioxine

C10H11BrO4S — CID 66886440

IUPAC2-(bromomethyl)-7-methylsulfonyl-4H-1,3-benzodioxine
SMILESCS(=O)(=O)c1ccc2c(c1)OC(CBr)OC2
InChIInChI=1S/C10H11BrO4S/c1-16(12,13)8-3-2-7-6-14-10(5-11)15-9(7)4-8/h2-4,10H,5-6H2,1H3
InChIKeyFDXHOZFNODPOQA-UHFFFAOYSA-N
MW307.17 g/mol
LogP1.72
Rot. Bonds2

About 2-(bromomethyl)-7-methylsulfonyl-4H-1,3-benzodioxine

2-(bromomethyl)-7-methylsulfonyl-4H-1,3-benzodioxine (PubChem CID 66886440) has the molecular formula C10H11BrO4S and a molecular weight of 307.17 g/mol. Its IUPAC name is 2-(bromomethyl)-7-methylsulfonyl-4H-1,3-benzodioxine.

Molecular Properties

Compound Name2-(bromomethyl)-7-methylsulfonyl-4H-1,3-benzodioxine
PubChem CID66886440
Molecular FormulaC10H11BrO4S
Molecular Weight307.17 g/mol
Exact Mass305.96
IUPAC Name2-(bromomethyl)-7-methylsulfonyl-4H-1,3-benzodioxine
SMILESCS(=O)(=O)c1ccc2c(c1)OC(CBr)OC2
InChIInChI=1S/C10H11BrO4S/c1-16(12,13)8-3-2-7-6-14-10(5-11)15-9(7)4-8/h2-4,10H,5-6H2,1H3
InChIKeyFDXHOZFNODPOQA-UHFFFAOYSA-N
XLogP1.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.17
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-7-methylsulfonyl-4H-1,3-benzodioxine?
The IUPAC name of 2-(bromomethyl)-7-methylsulfonyl-4H-1,3-benzodioxine (CID 66886440) is 2-(bromomethyl)-7-methylsulfonyl-4H-1,3-benzodioxine.
What is the SMILES notation for 2-(bromomethyl)-7-methylsulfonyl-4H-1,3-benzodioxine?
The canonical SMILES for 2-(bromomethyl)-7-methylsulfonyl-4H-1,3-benzodioxine is CS(=O)(=O)c1ccc2c(c1)OC(CBr)OC2.
What is the InChIKey of 2-(bromomethyl)-7-methylsulfonyl-4H-1,3-benzodioxine?
The InChIKey is FDXHOZFNODPOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO4S/c1-16(12,13)8-3-2-7-6-14-10(5-11)15-9(7)4-8/h2-4,10H,5-6H2,1H3.
What are the key properties of 2-(bromomethyl)-7-methylsulfonyl-4H-1,3-benzodioxine?
2-(bromomethyl)-7-methylsulfonyl-4H-1,3-benzodioxine has a molecular weight of 307.17 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-7-methylsulfonyl-4H-1,3-benzodioxine is sourced from PubChem (CID 66886440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).