ethyl 2-[(4-methylsulfonylphenyl)-[4-(trifluoromethyl)phenyl]methylidene]butanoate

C21H21F3O4S — CID 140993502

IUPACethyl 2-[(4-methylsulfonylphenyl)-[4-(trifluoromethyl)phenyl]methylidene]butanoate
SMILESCCOC(=O)C(CC)=C(c1ccc(C(F)(F)F)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H21F3O4S/c1-4-18(20(25)28-5-2)19(14-6-10-16(11-7-14)21(22,23)24)15-8-12-17(13-9-15)29(3,26)27/h6-13H,4-5H2,1-3H3
InChIKeySMLSOEFDDBQKEW-UHFFFAOYSA-N
MW426.46 g/mol
LogP4.88
Rot. Bonds6

About ethyl 2-[(4-methylsulfonylphenyl)-[4-(trifluoromethyl)phenyl]methylidene]butanoate

ethyl 2-[(4-methylsulfonylphenyl)-[4-(trifluoromethyl)phenyl]methylidene]butanoate (PubChem CID 140993502) has the molecular formula C21H21F3O4S and a molecular weight of 426.46 g/mol. Its IUPAC name is ethyl 2-[(4-methylsulfonylphenyl)-[4-(trifluoromethyl)phenyl]methylidene]butanoate.

Molecular Properties

Compound Nameethyl 2-[(4-methylsulfonylphenyl)-[4-(trifluoromethyl)phenyl]methylidene]butanoate
PubChem CID140993502
Molecular FormulaC21H21F3O4S
Molecular Weight426.46 g/mol
Exact Mass426.11
IUPAC Nameethyl 2-[(4-methylsulfonylphenyl)-[4-(trifluoromethyl)phenyl]methylidene]butanoate
SMILESCCOC(=O)C(CC)=C(c1ccc(C(F)(F)F)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H21F3O4S/c1-4-18(20(25)28-5-2)19(14-6-10-16(11-7-14)21(22,23)24)15-8-12-17(13-9-15)29(3,26)27/h6-13H,4-5H2,1-3H3
InChIKeySMLSOEFDDBQKEW-UHFFFAOYSA-N
XLogP4.88
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 54.88
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 ethyl 2-[(4-methylsulfonylphenyl)-[4-(trifluoromethyl)phenyl]methylidene]butanoate?
The IUPAC name of ethyl 2-[(4-methylsulfonylphenyl)-[4-(trifluoromethyl)phenyl]methylidene]butanoate (CID 140993502) is ethyl 2-[(4-methylsulfonylphenyl)-[4-(trifluoromethyl)phenyl]methylidene]butanoate.
What is the SMILES notation for ethyl 2-[(4-methylsulfonylphenyl)-[4-(trifluoromethyl)phenyl]methylidene]butanoate?
The canonical SMILES for ethyl 2-[(4-methylsulfonylphenyl)-[4-(trifluoromethyl)phenyl]methylidene]butanoate is CCOC(=O)C(CC)=C(c1ccc(C(F)(F)F)cc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of ethyl 2-[(4-methylsulfonylphenyl)-[4-(trifluoromethyl)phenyl]methylidene]butanoate?
The InChIKey is SMLSOEFDDBQKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3O4S/c1-4-18(20(25)28-5-2)19(14-6-10-16(11-7-14)21(22,23)24)15-8-12-17(13-9-15)29(3,26)27/h6-13H,4-5H2,1-3H3.
What are the key properties of ethyl 2-[(4-methylsulfonylphenyl)-[4-(trifluoromethyl)phenyl]methylidene]butanoate?
ethyl 2-[(4-methylsulfonylphenyl)-[4-(trifluoromethyl)phenyl]methylidene]butanoate has a molecular weight of 426.46 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methylsulfonylphenyl)-[4-(trifluoromethyl)phenyl]methylidene]butanoate is sourced from PubChem (CID 140993502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).