2-(bromomethyl)-4-(2,5-dibromophenyl)sulfonyl-5-methylmorpholine

C12H14Br3NO3S — CID 81211936

IUPAC2-(bromomethyl)-4-(2,5-dibromophenyl)sulfonyl-5-methylmorpholine
SMILESCC1COC(CBr)CN1S(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C12H14Br3NO3S/c1-8-7-19-10(5-13)6-16(8)20(17,18)12-4-9(14)2-3-11(12)15/h2-4,8,10H,5-7H2,1H3
InChIKeyOTTPTFIYQODQBB-UHFFFAOYSA-N
MW492.03 g/mol
LogP3.38
Rot. Bonds3

About 2-(bromomethyl)-4-(2,5-dibromophenyl)sulfonyl-5-methylmorpholine

2-(bromomethyl)-4-(2,5-dibromophenyl)sulfonyl-5-methylmorpholine (PubChem CID 81211936) has the molecular formula C12H14Br3NO3S and a molecular weight of 492.03 g/mol. Its IUPAC name is 2-(bromomethyl)-4-(2,5-dibromophenyl)sulfonyl-5-methylmorpholine.

Molecular Properties

Compound Name2-(bromomethyl)-4-(2,5-dibromophenyl)sulfonyl-5-methylmorpholine
PubChem CID81211936
Molecular FormulaC12H14Br3NO3S
Molecular Weight492.03 g/mol
Exact Mass488.82
IUPAC Name2-(bromomethyl)-4-(2,5-dibromophenyl)sulfonyl-5-methylmorpholine
SMILESCC1COC(CBr)CN1S(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C12H14Br3NO3S/c1-8-7-19-10(5-13)6-16(8)20(17,18)12-4-9(14)2-3-11(12)15/h2-4,8,10H,5-7H2,1H3
InChIKeyOTTPTFIYQODQBB-UHFFFAOYSA-N
XLogP3.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.03
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(5-bromo-2-methylphenyl)sulfonyl-5-methylmorpholin-2-yl]methanol
CID 81219098
[4-(5-amino-2-bromophenyl)sulfonyl-5-methylmorpholin-2-yl]methanol
CID 81205329
2-(bromomethyl)-4-(2-fluorophenyl)sulfonyl-5-methylmorpholine
CID 81211272
2-(bromomethyl)-4-(4-fluorophenyl)sulfonyl-5-methylmorpholine
CID 81212012
2-(bromomethyl)-4-(3,4-difluorophenyl)sulfonyl-5-methylmorpholine
CID 81211764
4-(3-bromophenyl)sulfonyl-2-(chloromethyl)-5-methylmorpholine
CID 81211858
2-(bromomethyl)-5-methyl-4-(1-methylpyrazol-4-yl)sulfonylmorpholine
CID 81211437
2-(bromomethyl)-4-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methylmorpholine
CID 81212099
2-(bromomethyl)-5-methyl-4-(methylsulfonylmethylsulfonyl)morpholine
CID 82843190
1-(2,5-dibromophenyl)sulfonyl-2-methylpiperidine
CID 5025166
4-(2,5-dibromophenyl)sulfonyl-2,6-dimethylmorpholine
CID 45153824
1-(2,5-dibromophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 119969646

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-(2,5-dibromophenyl)sulfonyl-5-methylmorpholine?
The IUPAC name of 2-(bromomethyl)-4-(2,5-dibromophenyl)sulfonyl-5-methylmorpholine (CID 81211936) is 2-(bromomethyl)-4-(2,5-dibromophenyl)sulfonyl-5-methylmorpholine.
What is the SMILES notation for 2-(bromomethyl)-4-(2,5-dibromophenyl)sulfonyl-5-methylmorpholine?
The canonical SMILES for 2-(bromomethyl)-4-(2,5-dibromophenyl)sulfonyl-5-methylmorpholine is CC1COC(CBr)CN1S(=O)(=O)c1cc(Br)ccc1Br.
What is the InChIKey of 2-(bromomethyl)-4-(2,5-dibromophenyl)sulfonyl-5-methylmorpholine?
The InChIKey is OTTPTFIYQODQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br3NO3S/c1-8-7-19-10(5-13)6-16(8)20(17,18)12-4-9(14)2-3-11(12)15/h2-4,8,10H,5-7H2,1H3.
What are the key properties of 2-(bromomethyl)-4-(2,5-dibromophenyl)sulfonyl-5-methylmorpholine?
2-(bromomethyl)-4-(2,5-dibromophenyl)sulfonyl-5-methylmorpholine has a molecular weight of 492.03 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-(2,5-dibromophenyl)sulfonyl-5-methylmorpholine is sourced from PubChem (CID 81211936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).