methyl (E)-3-[2-(dimethylsulfamoyl)-4-fluorophenyl]prop-2-enoate

C12H14FNO4S — CID 58126867

IUPACmethyl (E)-3-[2-(dimethylsulfamoyl)-4-fluorophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(F)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C12H14FNO4S/c1-14(2)19(16,17)11-8-10(13)6-4-9(11)5-7-12(15)18-3/h4-8H,1-3H3/b7-5+
InChIKeyOLPQEVGZOOVHBX-FNORWQNLSA-N
MW287.31 g/mol
LogP1.26
Rot. Bonds4

About methyl (E)-3-[2-(dimethylsulfamoyl)-4-fluorophenyl]prop-2-enoate

methyl (E)-3-[2-(dimethylsulfamoyl)-4-fluorophenyl]prop-2-enoate (PubChem CID 58126867) has the molecular formula C12H14FNO4S and a molecular weight of 287.31 g/mol. Its IUPAC name is methyl (E)-3-[2-(dimethylsulfamoyl)-4-fluorophenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-(dimethylsulfamoyl)-4-fluorophenyl]prop-2-enoate
PubChem CID58126867
Molecular FormulaC12H14FNO4S
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Namemethyl (E)-3-[2-(dimethylsulfamoyl)-4-fluorophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(F)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C12H14FNO4S/c1-14(2)19(16,17)11-8-10(13)6-4-9(11)5-7-12(15)18-3/h4-8H,1-3H3/b7-5+
InChIKeyOLPQEVGZOOVHBX-FNORWQNLSA-N
XLogP1.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.26
H-Bond Donors ≤ 50
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-[2-(dimethylsulfamoyl)-4-fluorophenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-(dimethylsulfamoyl)-4-fluorophenyl]prop-2-enoate (CID 58126867) is methyl (E)-3-[2-(dimethylsulfamoyl)-4-fluorophenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-(dimethylsulfamoyl)-4-fluorophenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-(dimethylsulfamoyl)-4-fluorophenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(F)cc1S(=O)(=O)N(C)C.
What is the InChIKey of methyl (E)-3-[2-(dimethylsulfamoyl)-4-fluorophenyl]prop-2-enoate?
The InChIKey is OLPQEVGZOOVHBX-FNORWQNLSA-N. The full InChI is InChI=1S/C12H14FNO4S/c1-14(2)19(16,17)11-8-10(13)6-4-9(11)5-7-12(15)18-3/h4-8H,1-3H3/b7-5+.
What are the key properties of methyl (E)-3-[2-(dimethylsulfamoyl)-4-fluorophenyl]prop-2-enoate?
methyl (E)-3-[2-(dimethylsulfamoyl)-4-fluorophenyl]prop-2-enoate has a molecular weight of 287.31 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-(dimethylsulfamoyl)-4-fluorophenyl]prop-2-enoate is sourced from PubChem (CID 58126867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).