methyl (E)-3-(3-fluoroanilino)-2-methylsulfonylprop-2-enoate

C11H12FNO4S — CID 10038933

IUPACmethyl (E)-3-(3-fluoroanilino)-2-methylsulfonylprop-2-enoate
SMILESCOC(=O)/C(=C\Nc1cccc(F)c1)S(C)(=O)=O
InChIInChI=1S/C11H12FNO4S/c1-17-11(14)10(18(2,15)16)7-13-9-5-3-4-8(12)6-9/h3-7,13H,1-2H3/b10-7+
InChIKeyZNCXHKJRGPZIKI-JXMROGBWSA-N
MW273.29 g/mol
LogP1.30
Rot. Bonds4

About methyl (E)-3-(3-fluoroanilino)-2-methylsulfonylprop-2-enoate

methyl (E)-3-(3-fluoroanilino)-2-methylsulfonylprop-2-enoate (PubChem CID 10038933) has the molecular formula C11H12FNO4S and a molecular weight of 273.29 g/mol. Its IUPAC name is methyl (E)-3-(3-fluoroanilino)-2-methylsulfonylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(3-fluoroanilino)-2-methylsulfonylprop-2-enoate
PubChem CID10038933
Molecular FormulaC11H12FNO4S
Molecular Weight273.29 g/mol
Exact Mass273.05
IUPAC Namemethyl (E)-3-(3-fluoroanilino)-2-methylsulfonylprop-2-enoate
SMILESCOC(=O)/C(=C\Nc1cccc(F)c1)S(C)(=O)=O
InChIInChI=1S/C11H12FNO4S/c1-17-11(14)10(18(2,15)16)7-13-9-5-3-4-8(12)6-9/h3-7,13H,1-2H3/b10-7+
InChIKeyZNCXHKJRGPZIKI-JXMROGBWSA-N
XLogP1.30
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.30
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-(3-fluoroanilino)-2-methylsulfonylprop-2-enoate?
The IUPAC name of methyl (E)-3-(3-fluoroanilino)-2-methylsulfonylprop-2-enoate (CID 10038933) is methyl (E)-3-(3-fluoroanilino)-2-methylsulfonylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-(3-fluoroanilino)-2-methylsulfonylprop-2-enoate?
The canonical SMILES for methyl (E)-3-(3-fluoroanilino)-2-methylsulfonylprop-2-enoate is COC(=O)/C(=C\Nc1cccc(F)c1)S(C)(=O)=O.
What is the InChIKey of methyl (E)-3-(3-fluoroanilino)-2-methylsulfonylprop-2-enoate?
The InChIKey is ZNCXHKJRGPZIKI-JXMROGBWSA-N. The full InChI is InChI=1S/C11H12FNO4S/c1-17-11(14)10(18(2,15)16)7-13-9-5-3-4-8(12)6-9/h3-7,13H,1-2H3/b10-7+.
What are the key properties of methyl (E)-3-(3-fluoroanilino)-2-methylsulfonylprop-2-enoate?
methyl (E)-3-(3-fluoroanilino)-2-methylsulfonylprop-2-enoate has a molecular weight of 273.29 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(3-fluoroanilino)-2-methylsulfonylprop-2-enoate is sourced from PubChem (CID 10038933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).