[(Z)-1-fluoroimino-1-[methyl(methylsulfonyl)amino]but-2-en-2-yl]boronic acid

C6H12BFN2O4S — CID 148811017

IUPAC[(Z)-1-fluoroimino-1-[methyl(methylsulfonyl)amino]but-2-en-2-yl]boronic acid
SMILESC/C=C(/B(O)O)C(=NF)N(C)S(C)(=O)=O
InChIInChI=1S/C6H12BFN2O4S/c1-4-5(7(11)12)6(9-8)10(2)15(3,13)14/h4,11-12H,1-3H3/b5-4+,9-6?
InChIKeyOPXILGCTHIAUKA-FJHBTXJBSA-N
MW238.05 g/mol
LogP-0.88
Rot. Bonds3

About [(Z)-1-fluoroimino-1-[methyl(methylsulfonyl)amino]but-2-en-2-yl]boronic acid

[(Z)-1-fluoroimino-1-[methyl(methylsulfonyl)amino]but-2-en-2-yl]boronic acid (PubChem CID 148811017) has the molecular formula C6H12BFN2O4S and a molecular weight of 238.05 g/mol. Its IUPAC name is [(Z)-1-fluoroimino-1-[methyl(methylsulfonyl)amino]but-2-en-2-yl]boronic acid.

Molecular Properties

Compound Name[(Z)-1-fluoroimino-1-[methyl(methylsulfonyl)amino]but-2-en-2-yl]boronic acid
PubChem CID148811017
Molecular FormulaC6H12BFN2O4S
Molecular Weight238.05 g/mol
Exact Mass238.06
IUPAC Name[(Z)-1-fluoroimino-1-[methyl(methylsulfonyl)amino]but-2-en-2-yl]boronic acid
SMILESC/C=C(/B(O)O)C(=NF)N(C)S(C)(=O)=O
InChIInChI=1S/C6H12BFN2O4S/c1-4-5(7(11)12)6(9-8)10(2)15(3,13)14/h4,11-12H,1-3H3/b5-4+,9-6?
InChIKeyOPXILGCTHIAUKA-FJHBTXJBSA-N
XLogP-0.88
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.05
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-1-fluoroimino-1-[methyl(methylsulfonyl)amino]but-2-en-2-yl]boronic acid?
The IUPAC name of [(Z)-1-fluoroimino-1-[methyl(methylsulfonyl)amino]but-2-en-2-yl]boronic acid (CID 148811017) is [(Z)-1-fluoroimino-1-[methyl(methylsulfonyl)amino]but-2-en-2-yl]boronic acid.
What is the SMILES notation for [(Z)-1-fluoroimino-1-[methyl(methylsulfonyl)amino]but-2-en-2-yl]boronic acid?
The canonical SMILES for [(Z)-1-fluoroimino-1-[methyl(methylsulfonyl)amino]but-2-en-2-yl]boronic acid is C/C=C(/B(O)O)C(=NF)N(C)S(C)(=O)=O.
What is the InChIKey of [(Z)-1-fluoroimino-1-[methyl(methylsulfonyl)amino]but-2-en-2-yl]boronic acid?
The InChIKey is OPXILGCTHIAUKA-FJHBTXJBSA-N. The full InChI is InChI=1S/C6H12BFN2O4S/c1-4-5(7(11)12)6(9-8)10(2)15(3,13)14/h4,11-12H,1-3H3/b5-4+,9-6?.
What are the key properties of [(Z)-1-fluoroimino-1-[methyl(methylsulfonyl)amino]but-2-en-2-yl]boronic acid?
[(Z)-1-fluoroimino-1-[methyl(methylsulfonyl)amino]but-2-en-2-yl]boronic acid has a molecular weight of 238.05 g/mol, XLogP of -0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-fluoroimino-1-[methyl(methylsulfonyl)amino]but-2-en-2-yl]boronic acid is sourced from PubChem (CID 148811017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).