N-butan-2-yl-1-(2-sulfophenyl)methanimine oxide

C11H15NO4S — CID 6913182

IUPACN-butan-2-yl-1-(2-sulfophenyl)methanimine oxide
SMILESCCC(C)/[N+]([O-])=C/c1ccccc1S(=O)(=O)O
InChIInChI=1S/C11H15NO4S/c1-3-9(2)12(13)8-10-6-4-5-7-11(10)17(14,15)16/h4-9H,3H2,1-2H3,(H,14,15,16)/b12-8-
InChIKeyIJOJTKTYGVLUIN-WQLSENKSSA-N
MW257.31 g/mol
LogP1.66
Rot. Bonds4

About N-butan-2-yl-1-(2-sulfophenyl)methanimine oxide

N-butan-2-yl-1-(2-sulfophenyl)methanimine oxide (PubChem CID 6913182) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is N-butan-2-yl-1-(2-sulfophenyl)methanimine oxide.

Molecular Properties

Compound NameN-butan-2-yl-1-(2-sulfophenyl)methanimine oxide
PubChem CID6913182
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC NameN-butan-2-yl-1-(2-sulfophenyl)methanimine oxide
SMILESCCC(C)/[N+]([O-])=C/c1ccccc1S(=O)(=O)O
InChIInChI=1S/C11H15NO4S/c1-3-9(2)12(13)8-10-6-4-5-7-11(10)17(14,15)16/h4-9H,3H2,1-2H3,(H,14,15,16)/b12-8-
InChIKeyIJOJTKTYGVLUIN-WQLSENKSSA-N
XLogP1.66
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-1-(2-sulfophenyl)methanimine oxide?
The IUPAC name of N-butan-2-yl-1-(2-sulfophenyl)methanimine oxide (CID 6913182) is N-butan-2-yl-1-(2-sulfophenyl)methanimine oxide.
What is the SMILES notation for N-butan-2-yl-1-(2-sulfophenyl)methanimine oxide?
The canonical SMILES for N-butan-2-yl-1-(2-sulfophenyl)methanimine oxide is CCC(C)/[N+]([O-])=C/c1ccccc1S(=O)(=O)O.
What is the InChIKey of N-butan-2-yl-1-(2-sulfophenyl)methanimine oxide?
The InChIKey is IJOJTKTYGVLUIN-WQLSENKSSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-3-9(2)12(13)8-10-6-4-5-7-11(10)17(14,15)16/h4-9H,3H2,1-2H3,(H,14,15,16)/b12-8-.
What are the key properties of N-butan-2-yl-1-(2-sulfophenyl)methanimine oxide?
N-butan-2-yl-1-(2-sulfophenyl)methanimine oxide has a molecular weight of 257.31 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-1-(2-sulfophenyl)methanimine oxide is sourced from PubChem (CID 6913182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).