1-(2-fluoro-4,6-disulfophenyl)-N-(2-methylbutan-2-yl)methanimine oxide

C12H16FNO7S2 — CID 86597033

IUPAC1-(2-fluoro-4,6-disulfophenyl)-N-(2-methylbutan-2-yl)methanimine oxide
SMILESCCC(C)(C)[N+]([O-])=Cc1c(F)cc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C12H16FNO7S2/c1-4-12(2,3)14(15)7-9-10(13)5-8(22(16,17)18)6-11(9)23(19,20)21/h5-7H,4H2,1-3H3,(H,16,17,18)(H,19,20,21)
InChIKeyCPTWBCYHHJSNRO-UHFFFAOYSA-N
MW369.39 g/mol
LogP1.44
Rot. Bonds5

About 1-(2-fluoro-4,6-disulfophenyl)-N-(2-methylbutan-2-yl)methanimine oxide

1-(2-fluoro-4,6-disulfophenyl)-N-(2-methylbutan-2-yl)methanimine oxide (PubChem CID 86597033) has the molecular formula C12H16FNO7S2 and a molecular weight of 369.39 g/mol. Its IUPAC name is 1-(2-fluoro-4,6-disulfophenyl)-N-(2-methylbutan-2-yl)methanimine oxide.

Molecular Properties

Compound Name1-(2-fluoro-4,6-disulfophenyl)-N-(2-methylbutan-2-yl)methanimine oxide
PubChem CID86597033
Molecular FormulaC12H16FNO7S2
Molecular Weight369.39 g/mol
Exact Mass369.04
IUPAC Name1-(2-fluoro-4,6-disulfophenyl)-N-(2-methylbutan-2-yl)methanimine oxide
SMILESCCC(C)(C)[N+]([O-])=Cc1c(F)cc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C12H16FNO7S2/c1-4-12(2,3)14(15)7-9-10(13)5-8(22(16,17)18)6-11(9)23(19,20)21/h5-7H,4H2,1-3H3,(H,16,17,18)(H,19,20,21)
InChIKeyCPTWBCYHHJSNRO-UHFFFAOYSA-N
XLogP1.44
TPSA134.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
N-tert-butyl-1-(2,4-disulfophenyl)methanimine oxide
CID 151179
Disufenton
CID 6913176
Disodium;4-[[tert-butyl(oxido)azaniumylidene]methyl]benzene-1,3-disulfonate
CID 151178
CID 73265353
CID 73265353
2-SPBN sodium salt
CID 6508907
2-sulfophenyl-N-t-butylnitrone
CID 2777901
N-tert-Butyl-(2-sulfophenyl)nitrone
CID 5774240
Disodium 4-[(t-butylimino)methyl]benzene-1,3-disulfonate
CID 87816402
CID 49867944
CID 49867944
N-butan-2-yl-1-(2-sulfophenyl)methanimine oxide
CID 6913182
sodium 2-[(Z)-[tert-butyl(oxido)azaniumylidene]methyl]benzenesulfonate
CID 5708878

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4,6-disulfophenyl)-N-(2-methylbutan-2-yl)methanimine oxide?
The IUPAC name of 1-(2-fluoro-4,6-disulfophenyl)-N-(2-methylbutan-2-yl)methanimine oxide (CID 86597033) is 1-(2-fluoro-4,6-disulfophenyl)-N-(2-methylbutan-2-yl)methanimine oxide.
What is the SMILES notation for 1-(2-fluoro-4,6-disulfophenyl)-N-(2-methylbutan-2-yl)methanimine oxide?
The canonical SMILES for 1-(2-fluoro-4,6-disulfophenyl)-N-(2-methylbutan-2-yl)methanimine oxide is CCC(C)(C)[N+]([O-])=Cc1c(F)cc(S(=O)(=O)O)cc1S(=O)(=O)O.
What is the InChIKey of 1-(2-fluoro-4,6-disulfophenyl)-N-(2-methylbutan-2-yl)methanimine oxide?
The InChIKey is CPTWBCYHHJSNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO7S2/c1-4-12(2,3)14(15)7-9-10(13)5-8(22(16,17)18)6-11(9)23(19,20)21/h5-7H,4H2,1-3H3,(H,16,17,18)(H,19,20,21).
What are the key properties of 1-(2-fluoro-4,6-disulfophenyl)-N-(2-methylbutan-2-yl)methanimine oxide?
1-(2-fluoro-4,6-disulfophenyl)-N-(2-methylbutan-2-yl)methanimine oxide has a molecular weight of 369.39 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4,6-disulfophenyl)-N-(2-methylbutan-2-yl)methanimine oxide is sourced from PubChem (CID 86597033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).