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

C11H12FNO3S — CID 10106497

IUPACmethyl (E)-3-(3-fluoroanilino)-2-methylsulfinylprop-2-enoate
SMILESCOC(=O)/C(=C\Nc1cccc(F)c1)S(C)=O
InChIInChI=1S/C11H12FNO3S/c1-16-11(14)10(17(2)15)7-13-9-5-3-4-8(12)6-9/h3-7,13H,1-2H3/b10-7+
InChIKeyMFJHFOXGACKTGU-JXMROGBWSA-N
MW257.29 g/mol
LogP1.63
Rot. Bonds4

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

methyl (E)-3-(3-fluoroanilino)-2-methylsulfinylprop-2-enoate (PubChem CID 10106497) has the molecular formula C11H12FNO3S and a molecular weight of 257.29 g/mol. Its IUPAC name is methyl (E)-3-(3-fluoroanilino)-2-methylsulfinylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(3-fluoroanilino)-2-methylsulfinylprop-2-enoate
PubChem CID10106497
Molecular FormulaC11H12FNO3S
Molecular Weight257.29 g/mol
Exact Mass257.05
IUPAC Namemethyl (E)-3-(3-fluoroanilino)-2-methylsulfinylprop-2-enoate
SMILESCOC(=O)/C(=C\Nc1cccc(F)c1)S(C)=O
InChIInChI=1S/C11H12FNO3S/c1-16-11(14)10(17(2)15)7-13-9-5-3-4-8(12)6-9/h3-7,13H,1-2H3/b10-7+
InChIKeyMFJHFOXGACKTGU-JXMROGBWSA-N
XLogP1.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methylsulfinylprop-2-enoate?
The IUPAC name of methyl (E)-3-(3-fluoroanilino)-2-methylsulfinylprop-2-enoate (CID 10106497) is methyl (E)-3-(3-fluoroanilino)-2-methylsulfinylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-(3-fluoroanilino)-2-methylsulfinylprop-2-enoate?
The canonical SMILES for methyl (E)-3-(3-fluoroanilino)-2-methylsulfinylprop-2-enoate is COC(=O)/C(=C\Nc1cccc(F)c1)S(C)=O.
What is the InChIKey of methyl (E)-3-(3-fluoroanilino)-2-methylsulfinylprop-2-enoate?
The InChIKey is MFJHFOXGACKTGU-JXMROGBWSA-N. The full InChI is InChI=1S/C11H12FNO3S/c1-16-11(14)10(17(2)15)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-methylsulfinylprop-2-enoate?
methyl (E)-3-(3-fluoroanilino)-2-methylsulfinylprop-2-enoate has a molecular weight of 257.29 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(3-fluoroanilino)-2-methylsulfinylprop-2-enoate is sourced from PubChem (CID 10106497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).