N-butyl-1-phenyl-1-sulfomethanimine oxide

C11H15NO4S — CID 174437609

IUPACN-butyl-1-phenyl-1-sulfomethanimine oxide
SMILESCCCC[N+]([O-])=C(c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C11H15NO4S/c1-2-3-9-12(13)11(17(14,15)16)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,14,15,16)
InChIKeyDGKOUPFLPQSOJC-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.63
Rot. Bonds4

About N-butyl-1-phenyl-1-sulfomethanimine oxide

N-butyl-1-phenyl-1-sulfomethanimine oxide (PubChem CID 174437609) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is N-butyl-1-phenyl-1-sulfomethanimine oxide.

Molecular Properties

Compound NameN-butyl-1-phenyl-1-sulfomethanimine oxide
PubChem CID174437609
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC NameN-butyl-1-phenyl-1-sulfomethanimine oxide
SMILESCCCC[N+]([O-])=C(c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C11H15NO4S/c1-2-3-9-12(13)11(17(14,15)16)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,14,15,16)
InChIKeyDGKOUPFLPQSOJC-UHFFFAOYSA-N
XLogP1.63
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 ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

benzenesulfonic acid;nonane
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hexane;1-phenylethanone
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benzoic acid;hexan-1-ol
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benzoic acid;hexan-1-ol
CID 175334621
benzoic acid;tridecan-1-ol
CID 67710151
2-hexoxysulfonyl-1,2-diphenylethenesulfonic acid
CID 175540048
methoxymethane;nitrobenzene;pentane-1-sulfonic acid
CID 174527051
benzenesulfonic acid;butan-1-ol
CID 174774031
trisodium;dodecyl sulfate;benzoate
CID 172740114
CID 177400217
CID 177400217
dialuminum;tris(octadecanoate);tribenzoate
CID 18366499
2-pentyl-1-phenylheptan-1-one
CID 67882345

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-phenyl-1-sulfomethanimine oxide?
The IUPAC name of N-butyl-1-phenyl-1-sulfomethanimine oxide (CID 174437609) is N-butyl-1-phenyl-1-sulfomethanimine oxide.
What is the SMILES notation for N-butyl-1-phenyl-1-sulfomethanimine oxide?
The canonical SMILES for N-butyl-1-phenyl-1-sulfomethanimine oxide is CCCC[N+]([O-])=C(c1ccccc1)S(=O)(=O)O.
What is the InChIKey of N-butyl-1-phenyl-1-sulfomethanimine oxide?
The InChIKey is DGKOUPFLPQSOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-2-3-9-12(13)11(17(14,15)16)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,14,15,16).
What are the key properties of N-butyl-1-phenyl-1-sulfomethanimine oxide?
N-butyl-1-phenyl-1-sulfomethanimine oxide has a molecular weight of 257.31 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-phenyl-1-sulfomethanimine oxide is sourced from PubChem (CID 174437609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).