methyl 2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate

C18H17FO4S — CID 54318026

IUPACmethyl 2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate
SMILESCOC(=O)C(=C(C)c1ccc(S(C)(=O)=O)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H17FO4S/c1-12(13-6-10-16(11-7-13)24(3,21)22)17(18(20)23-2)14-4-8-15(19)9-5-14/h4-11H,1-3H3
InChIKeySPQBAEYFSJIMOF-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.33
Rot. Bonds4

About methyl 2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate

methyl 2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate (PubChem CID 54318026) has the molecular formula C18H17FO4S and a molecular weight of 348.40 g/mol. Its IUPAC name is methyl 2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate
PubChem CID54318026
Molecular FormulaC18H17FO4S
Molecular Weight348.40 g/mol
Exact Mass348.08
IUPAC Namemethyl 2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate
SMILESCOC(=O)C(=C(C)c1ccc(S(C)(=O)=O)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H17FO4S/c1-12(13-6-10-16(11-7-13)24(3,21)22)17(18(20)23-2)14-4-8-15(19)9-5-14/h4-11H,1-3H3
InChIKeySPQBAEYFSJIMOF-UHFFFAOYSA-N
XLogP3.33
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate?
The IUPAC name of methyl 2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate (CID 54318026) is methyl 2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate.
What is the SMILES notation for methyl 2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate?
The canonical SMILES for methyl 2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate is COC(=O)C(=C(C)c1ccc(S(C)(=O)=O)cc1)c1ccc(F)cc1.
What is the InChIKey of methyl 2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate?
The InChIKey is SPQBAEYFSJIMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO4S/c1-12(13-6-10-16(11-7-13)24(3,21)22)17(18(20)23-2)14-4-8-15(19)9-5-14/h4-11H,1-3H3.
What are the key properties of methyl 2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate?
methyl 2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate has a molecular weight of 348.40 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate is sourced from PubChem (CID 54318026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).