methyl (E)-3-amino-2-(2-fluorophenyl)sulfonylprop-2-enoate

C10H10FNO4S — CID 53337058

IUPACmethyl (E)-3-amino-2-(2-fluorophenyl)sulfonylprop-2-enoate
SMILESCOC(=O)/C(=C\N)S(=O)(=O)c1ccccc1F
InChIInChI=1S/C10H10FNO4S/c1-16-10(13)9(6-12)17(14,15)8-5-3-2-4-7(8)11/h2-6H,12H2,1H3/b9-6+
InChIKeyKGZOTCYVCHHDBX-RMKNXTFCSA-N
MW259.26 g/mol
LogP0.57
Rot. Bonds3

About methyl (E)-3-amino-2-(2-fluorophenyl)sulfonylprop-2-enoate

methyl (E)-3-amino-2-(2-fluorophenyl)sulfonylprop-2-enoate (PubChem CID 53337058) has the molecular formula C10H10FNO4S and a molecular weight of 259.26 g/mol. Its IUPAC name is methyl (E)-3-amino-2-(2-fluorophenyl)sulfonylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-amino-2-(2-fluorophenyl)sulfonylprop-2-enoate
PubChem CID53337058
Molecular FormulaC10H10FNO4S
Molecular Weight259.26 g/mol
Exact Mass259.03
IUPAC Namemethyl (E)-3-amino-2-(2-fluorophenyl)sulfonylprop-2-enoate
SMILESCOC(=O)/C(=C\N)S(=O)(=O)c1ccccc1F
InChIInChI=1S/C10H10FNO4S/c1-16-10(13)9(6-12)17(14,15)8-5-3-2-4-7(8)11/h2-6H,12H2,1H3/b9-6+
InChIKeyKGZOTCYVCHHDBX-RMKNXTFCSA-N
XLogP0.57
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-amino-2-(2-fluorophenyl)sulfonylprop-2-enoate?
The IUPAC name of methyl (E)-3-amino-2-(2-fluorophenyl)sulfonylprop-2-enoate (CID 53337058) is methyl (E)-3-amino-2-(2-fluorophenyl)sulfonylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-amino-2-(2-fluorophenyl)sulfonylprop-2-enoate?
The canonical SMILES for methyl (E)-3-amino-2-(2-fluorophenyl)sulfonylprop-2-enoate is COC(=O)/C(=C\N)S(=O)(=O)c1ccccc1F.
What is the InChIKey of methyl (E)-3-amino-2-(2-fluorophenyl)sulfonylprop-2-enoate?
The InChIKey is KGZOTCYVCHHDBX-RMKNXTFCSA-N. The full InChI is InChI=1S/C10H10FNO4S/c1-16-10(13)9(6-12)17(14,15)8-5-3-2-4-7(8)11/h2-6H,12H2,1H3/b9-6+.
What are the key properties of methyl (E)-3-amino-2-(2-fluorophenyl)sulfonylprop-2-enoate?
methyl (E)-3-amino-2-(2-fluorophenyl)sulfonylprop-2-enoate has a molecular weight of 259.26 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-amino-2-(2-fluorophenyl)sulfonylprop-2-enoate is sourced from PubChem (CID 53337058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).