(E)-1-(3-bromo-2-methyl-6-methylsulfonylphenyl)-N-methoxyethanimine

C11H14BrNO3S — CID 18517416

IUPAC(E)-1-(3-bromo-2-methyl-6-methylsulfonylphenyl)-N-methoxyethanimine
SMILESCO/N=C(\C)c1c(S(C)(=O)=O)ccc(Br)c1C
InChIInChI=1S/C11H14BrNO3S/c1-7-9(12)5-6-10(17(4,14)15)11(7)8(2)13-16-3/h5-6H,1-4H3/b13-8+
InChIKeyDGZXBEJZKDBRJB-MDWZMJQESA-N
MW320.21 g/mol
LogP2.53
Rot. Bonds3

About (E)-1-(3-bromo-2-methyl-6-methylsulfonylphenyl)-N-methoxyethanimine

(E)-1-(3-bromo-2-methyl-6-methylsulfonylphenyl)-N-methoxyethanimine (PubChem CID 18517416) has the molecular formula C11H14BrNO3S and a molecular weight of 320.21 g/mol. Its IUPAC name is (E)-1-(3-bromo-2-methyl-6-methylsulfonylphenyl)-N-methoxyethanimine.

Molecular Properties

Compound Name(E)-1-(3-bromo-2-methyl-6-methylsulfonylphenyl)-N-methoxyethanimine
PubChem CID18517416
Molecular FormulaC11H14BrNO3S
Molecular Weight320.21 g/mol
Exact Mass318.99
IUPAC Name(E)-1-(3-bromo-2-methyl-6-methylsulfonylphenyl)-N-methoxyethanimine
SMILESCO/N=C(\C)c1c(S(C)(=O)=O)ccc(Br)c1C
InChIInChI=1S/C11H14BrNO3S/c1-7-9(12)5-6-10(17(4,14)15)11(7)8(2)13-16-3/h5-6H,1-4H3/b13-8+
InChIKeyDGZXBEJZKDBRJB-MDWZMJQESA-N
XLogP2.53
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.21
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-bromo-2-methyl-6-methylsulfonylphenyl)-N-methoxyethanimine?
The IUPAC name of (E)-1-(3-bromo-2-methyl-6-methylsulfonylphenyl)-N-methoxyethanimine (CID 18517416) is (E)-1-(3-bromo-2-methyl-6-methylsulfonylphenyl)-N-methoxyethanimine.
What is the SMILES notation for (E)-1-(3-bromo-2-methyl-6-methylsulfonylphenyl)-N-methoxyethanimine?
The canonical SMILES for (E)-1-(3-bromo-2-methyl-6-methylsulfonylphenyl)-N-methoxyethanimine is CO/N=C(\C)c1c(S(C)(=O)=O)ccc(Br)c1C.
What is the InChIKey of (E)-1-(3-bromo-2-methyl-6-methylsulfonylphenyl)-N-methoxyethanimine?
The InChIKey is DGZXBEJZKDBRJB-MDWZMJQESA-N. The full InChI is InChI=1S/C11H14BrNO3S/c1-7-9(12)5-6-10(17(4,14)15)11(7)8(2)13-16-3/h5-6H,1-4H3/b13-8+.
What are the key properties of (E)-1-(3-bromo-2-methyl-6-methylsulfonylphenyl)-N-methoxyethanimine?
(E)-1-(3-bromo-2-methyl-6-methylsulfonylphenyl)-N-methoxyethanimine has a molecular weight of 320.21 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-bromo-2-methyl-6-methylsulfonylphenyl)-N-methoxyethanimine is sourced from PubChem (CID 18517416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).