N-hydroxy-3-[(6-methylsulfonyloxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzeneamine oxide

C16H13NO7S — CID 163120653

IUPACN-hydroxy-3-[(6-methylsulfonyloxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzeneamine oxide
SMILESCS(=O)(=O)Oc1ccc2c(c1)OC(=Cc1cccc([NH+]([O-])O)c1)C2=O
InChIInChI=1S/C16H13NO7S/c1-25(21,22)24-12-5-6-13-14(9-12)23-15(16(13)18)8-10-3-2-4-11(7-10)17(19)20/h2-9,17,19H,1H3
InChIKeyBJZONXKJHISMDY-UHFFFAOYSA-N
MW363.35 g/mol
LogP1.04
Rot. Bonds4

About N-hydroxy-3-[(6-methylsulfonyloxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzeneamine oxide

N-hydroxy-3-[(6-methylsulfonyloxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzeneamine oxide (PubChem CID 163120653) has the molecular formula C16H13NO7S and a molecular weight of 363.35 g/mol. Its IUPAC name is N-hydroxy-3-[(6-methylsulfonyloxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzeneamine oxide.

Molecular Properties

Compound NameN-hydroxy-3-[(6-methylsulfonyloxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzeneamine oxide
PubChem CID163120653
Molecular FormulaC16H13NO7S
Molecular Weight363.35 g/mol
Exact Mass363.04
IUPAC NameN-hydroxy-3-[(6-methylsulfonyloxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzeneamine oxide
SMILESCS(=O)(=O)Oc1ccc2c(c1)OC(=Cc1cccc([NH+]([O-])O)c1)C2=O
InChIInChI=1S/C16H13NO7S/c1-25(21,22)24-12-5-6-13-14(9-12)23-15(16(13)18)8-10-3-2-4-11(7-10)17(19)20/h2-9,17,19H,1H3
InChIKeyBJZONXKJHISMDY-UHFFFAOYSA-N
XLogP1.04
TPSA117.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate
CID 4601532
3-[[6-(2,6-dimethoxybenzoyl)oxy-3-oxo-1-benzofuran-2-ylidene]methyl]-N-hydroxybenzeneamine oxide
CID 163145416
3-[[6-(furan-2-carbonyloxy)-3-oxo-1-benzofuran-2-ylidene]methyl]-N-hydroxybenzeneamine oxide
CID 163125914
[(2Z)-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate
CID 6177668
[(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate
CID 6220361
[(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] methanesulfonate
CID 2002858
3-[[2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide
CID 163181360
(2Z)-2-benzylidene-6-methoxy-1-benzofuran-3-one
CID 642380
[(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate
CID 2028344
[(2Z)-2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] propanoate
CID 2018369
(2Z)-6-ethoxy-2-[(3-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 2015838
[(2Z)-2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate
CID 2027965

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-[(6-methylsulfonyloxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzeneamine oxide?
The IUPAC name of N-hydroxy-3-[(6-methylsulfonyloxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzeneamine oxide (CID 163120653) is N-hydroxy-3-[(6-methylsulfonyloxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzeneamine oxide.
What is the SMILES notation for N-hydroxy-3-[(6-methylsulfonyloxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzeneamine oxide?
The canonical SMILES for N-hydroxy-3-[(6-methylsulfonyloxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzeneamine oxide is CS(=O)(=O)Oc1ccc2c(c1)OC(=Cc1cccc([NH+]([O-])O)c1)C2=O.
What is the InChIKey of N-hydroxy-3-[(6-methylsulfonyloxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzeneamine oxide?
The InChIKey is BJZONXKJHISMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO7S/c1-25(21,22)24-12-5-6-13-14(9-12)23-15(16(13)18)8-10-3-2-4-11(7-10)17(19)20/h2-9,17,19H,1H3.
What are the key properties of N-hydroxy-3-[(6-methylsulfonyloxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzeneamine oxide?
N-hydroxy-3-[(6-methylsulfonyloxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzeneamine oxide has a molecular weight of 363.35 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-[(6-methylsulfonyloxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzeneamine oxide is sourced from PubChem (CID 163120653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).