N-propan-2-yl-1-(5-sulfofuran-2-yl)methanimine oxide

C8H11NO5S — CID 73460764

IUPACN-propan-2-yl-1-(5-sulfofuran-2-yl)methanimine oxide
SMILESCC(C)[N+]([O-])=Cc1ccc(S(=O)(=O)O)o1
InChIInChI=1S/C8H11NO5S/c1-6(2)9(10)5-7-3-4-8(14-7)15(11,12)13/h3-6H,1-2H3,(H,11,12,13)
InChIKeyGCJGLGAMQZFNIF-UHFFFAOYSA-N
MW233.25 g/mol
LogP0.86
Rot. Bonds3

About N-propan-2-yl-1-(5-sulfofuran-2-yl)methanimine oxide

N-propan-2-yl-1-(5-sulfofuran-2-yl)methanimine oxide (PubChem CID 73460764) has the molecular formula C8H11NO5S and a molecular weight of 233.25 g/mol. Its IUPAC name is N-propan-2-yl-1-(5-sulfofuran-2-yl)methanimine oxide.

Molecular Properties

Compound NameN-propan-2-yl-1-(5-sulfofuran-2-yl)methanimine oxide
PubChem CID73460764
Molecular FormulaC8H11NO5S
Molecular Weight233.25 g/mol
Exact Mass233.04
IUPAC NameN-propan-2-yl-1-(5-sulfofuran-2-yl)methanimine oxide
SMILESCC(C)[N+]([O-])=Cc1ccc(S(=O)(=O)O)o1
InChIInChI=1S/C8H11NO5S/c1-6(2)9(10)5-7-3-4-8(14-7)15(11,12)13/h3-6H,1-2H3,(H,11,12,13)
InChIKeyGCJGLGAMQZFNIF-UHFFFAOYSA-N
XLogP0.86
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 50.86
H-Bond Donors ≤ 51
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'}, {'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-propan-2-yl-1-(5-sulfofuran-2-yl)methanimine oxide?
The IUPAC name of N-propan-2-yl-1-(5-sulfofuran-2-yl)methanimine oxide (CID 73460764) is N-propan-2-yl-1-(5-sulfofuran-2-yl)methanimine oxide.
What is the SMILES notation for N-propan-2-yl-1-(5-sulfofuran-2-yl)methanimine oxide?
The canonical SMILES for N-propan-2-yl-1-(5-sulfofuran-2-yl)methanimine oxide is CC(C)[N+]([O-])=Cc1ccc(S(=O)(=O)O)o1.
What is the InChIKey of N-propan-2-yl-1-(5-sulfofuran-2-yl)methanimine oxide?
The InChIKey is GCJGLGAMQZFNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO5S/c1-6(2)9(10)5-7-3-4-8(14-7)15(11,12)13/h3-6H,1-2H3,(H,11,12,13).
What are the key properties of N-propan-2-yl-1-(5-sulfofuran-2-yl)methanimine oxide?
N-propan-2-yl-1-(5-sulfofuran-2-yl)methanimine oxide has a molecular weight of 233.25 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-1-(5-sulfofuran-2-yl)methanimine oxide is sourced from PubChem (CID 73460764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).