2-bromo-1-(4-morpholin-4-ylsulfonylphenyl)ethanone

C12H14BrNO4S — CID 2534976

IUPAC2-bromo-1-(4-morpholin-4-ylsulfonylphenyl)ethanone
SMILESO=C(CBr)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C12H14BrNO4S/c13-9-12(15)10-1-3-11(4-2-10)19(16,17)14-5-7-18-8-6-14/h1-4H,5-9H2
InChIKeyAOXMRCRZFSYCQD-UHFFFAOYSA-N
MW348.22 g/mol
LogP1.29
Rot. Bonds4

About 2-bromo-1-(4-morpholin-4-ylsulfonylphenyl)ethanone

2-bromo-1-(4-morpholin-4-ylsulfonylphenyl)ethanone (PubChem CID 2534976) has the molecular formula C12H14BrNO4S and a molecular weight of 348.22 g/mol. Its IUPAC name is 2-bromo-1-(4-morpholin-4-ylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(4-morpholin-4-ylsulfonylphenyl)ethanone
PubChem CID2534976
Molecular FormulaC12H14BrNO4S
Molecular Weight348.22 g/mol
Exact Mass346.98
IUPAC Name2-bromo-1-(4-morpholin-4-ylsulfonylphenyl)ethanone
SMILESO=C(CBr)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C12H14BrNO4S/c13-9-12(15)10-1-3-11(4-2-10)19(16,17)14-5-7-18-8-6-14/h1-4H,5-9H2
InChIKeyAOXMRCRZFSYCQD-UHFFFAOYSA-N
XLogP1.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 51.29
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-bromo-1-(4-morpholin-4-ylsulfonylphenyl)ethanone?
The IUPAC name of 2-bromo-1-(4-morpholin-4-ylsulfonylphenyl)ethanone (CID 2534976) is 2-bromo-1-(4-morpholin-4-ylsulfonylphenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(4-morpholin-4-ylsulfonylphenyl)ethanone?
The canonical SMILES for 2-bromo-1-(4-morpholin-4-ylsulfonylphenyl)ethanone is O=C(CBr)c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 2-bromo-1-(4-morpholin-4-ylsulfonylphenyl)ethanone?
The InChIKey is AOXMRCRZFSYCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4S/c13-9-12(15)10-1-3-11(4-2-10)19(16,17)14-5-7-18-8-6-14/h1-4H,5-9H2.
What are the key properties of 2-bromo-1-(4-morpholin-4-ylsulfonylphenyl)ethanone?
2-bromo-1-(4-morpholin-4-ylsulfonylphenyl)ethanone has a molecular weight of 348.22 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-morpholin-4-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 2534976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).