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

C12H14FNO4S — CID 53337059

IUPACmethyl (E)-3-(dimethylamino)-2-(2-fluorophenyl)sulfonylprop-2-enoate
SMILESCOC(=O)/C(=C\N(C)C)S(=O)(=O)c1ccccc1F
InChIInChI=1S/C12H14FNO4S/c1-14(2)8-11(12(15)18-3)19(16,17)10-7-5-4-6-9(10)13/h4-8H,1-3H3/b11-8+
InChIKeyGMJQWZDVDDHRHX-DHZHZOJOSA-N
MW287.31 g/mol
LogP1.18
Rot. Bonds4

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

methyl (E)-3-(dimethylamino)-2-(2-fluorophenyl)sulfonylprop-2-enoate (PubChem CID 53337059) has the molecular formula C12H14FNO4S and a molecular weight of 287.31 g/mol. Its IUPAC name is methyl (E)-3-(dimethylamino)-2-(2-fluorophenyl)sulfonylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(dimethylamino)-2-(2-fluorophenyl)sulfonylprop-2-enoate
PubChem CID53337059
Molecular FormulaC12H14FNO4S
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Namemethyl (E)-3-(dimethylamino)-2-(2-fluorophenyl)sulfonylprop-2-enoate
SMILESCOC(=O)/C(=C\N(C)C)S(=O)(=O)c1ccccc1F
InChIInChI=1S/C12H14FNO4S/c1-14(2)8-11(12(15)18-3)19(16,17)10-7-5-4-6-9(10)13/h4-8H,1-3H3/b11-8+
InChIKeyGMJQWZDVDDHRHX-DHZHZOJOSA-N
XLogP1.18
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.18
H-Bond Donors ≤ 50
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-(dimethylamino)-2-(2-fluorophenyl)sulfonylprop-2-enoate?
The IUPAC name of methyl (E)-3-(dimethylamino)-2-(2-fluorophenyl)sulfonylprop-2-enoate (CID 53337059) is methyl (E)-3-(dimethylamino)-2-(2-fluorophenyl)sulfonylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-(dimethylamino)-2-(2-fluorophenyl)sulfonylprop-2-enoate?
The canonical SMILES for methyl (E)-3-(dimethylamino)-2-(2-fluorophenyl)sulfonylprop-2-enoate is COC(=O)/C(=C\N(C)C)S(=O)(=O)c1ccccc1F.
What is the InChIKey of methyl (E)-3-(dimethylamino)-2-(2-fluorophenyl)sulfonylprop-2-enoate?
The InChIKey is GMJQWZDVDDHRHX-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H14FNO4S/c1-14(2)8-11(12(15)18-3)19(16,17)10-7-5-4-6-9(10)13/h4-8H,1-3H3/b11-8+.
What are the key properties of methyl (E)-3-(dimethylamino)-2-(2-fluorophenyl)sulfonylprop-2-enoate?
methyl (E)-3-(dimethylamino)-2-(2-fluorophenyl)sulfonylprop-2-enoate has a molecular weight of 287.31 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(dimethylamino)-2-(2-fluorophenyl)sulfonylprop-2-enoate is sourced from PubChem (CID 53337059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).