N-tert-butyl-1-(2-sulfophenyl)methanimine oxide

C11H15NO4S — CID 2777901

IUPACN-tert-butyl-1-(2-sulfophenyl)methanimine oxide
SMILESCC(C)(C)[N+]([O-])=Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C11H15NO4S/c1-11(2,3)12(13)8-9-6-4-5-7-10(9)17(14,15)16/h4-8H,1-3H3,(H,14,15,16)
InChIKeyUEDWDOQXHOTTRB-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.66
Rot. Bonds2

About N-tert-butyl-1-(2-sulfophenyl)methanimine oxide

N-tert-butyl-1-(2-sulfophenyl)methanimine oxide (PubChem CID 2777901) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is N-tert-butyl-1-(2-sulfophenyl)methanimine oxide.

Molecular Properties

Compound NameN-tert-butyl-1-(2-sulfophenyl)methanimine oxide
PubChem CID2777901
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC NameN-tert-butyl-1-(2-sulfophenyl)methanimine oxide
SMILESCC(C)(C)[N+]([O-])=Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C11H15NO4S/c1-11(2,3)12(13)8-9-6-4-5-7-10(9)17(14,15)16/h4-8H,1-3H3,(H,14,15,16)
InChIKeyUEDWDOQXHOTTRB-UHFFFAOYSA-N
XLogP1.66
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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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Related Compounds

Disufenton Sodium
CID 6440181
Disufenton
CID 6913176
N,N-Diethyl-2-(hydroxyimino-methyl)-benzenesulfonamide
CID 5396969
2-[(E)-[(E)-(2-sulfophenyl)methylidenehydrazinylidene]methyl]benzenesulfonic acid
CID 9573447
CID 73265353
CID 73265353
2-SPBN sodium salt
CID 6508907
N-tert-butyl-1-(2,4-disulfophenyl)methanimine oxide
CID 151179
N-tert-Butyl-(2-sulfophenyl)nitrone
CID 5774240
Disodium;4-[[tert-butyl(oxido)azaniumylidene]methyl]benzene-1,3-disulfonate
CID 151178
Sodium sulfonato-phenyl-t-butylnitrone
CID 6440287
1-[(Tert-butyl)sulfonyl]-2-((hydroxyimino)methyl)benzene
CID 5757841
Diethyl{[2-((hydroxyimino)methyl)phenyl]sulfonyl}amine
CID 7625432

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-(2-sulfophenyl)methanimine oxide?
The IUPAC name of N-tert-butyl-1-(2-sulfophenyl)methanimine oxide (CID 2777901) is N-tert-butyl-1-(2-sulfophenyl)methanimine oxide.
What is the SMILES notation for N-tert-butyl-1-(2-sulfophenyl)methanimine oxide?
The canonical SMILES for N-tert-butyl-1-(2-sulfophenyl)methanimine oxide is CC(C)(C)[N+]([O-])=Cc1ccccc1S(=O)(=O)O.
What is the InChIKey of N-tert-butyl-1-(2-sulfophenyl)methanimine oxide?
The InChIKey is UEDWDOQXHOTTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-11(2,3)12(13)8-9-6-4-5-7-10(9)17(14,15)16/h4-8H,1-3H3,(H,14,15,16).
What are the key properties of N-tert-butyl-1-(2-sulfophenyl)methanimine oxide?
N-tert-butyl-1-(2-sulfophenyl)methanimine oxide has a molecular weight of 257.31 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-(2-sulfophenyl)methanimine oxide is sourced from PubChem (CID 2777901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).