ethyl 2-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]pent-4-enoate

C15H17F3O4S — CID 11325558

IUPACethyl 2-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]pent-4-enoate
SMILESC=CC(c1ccc(C(F)(F)F)cc1)C(C(=O)OCC)S(C)(=O)=O
InChIInChI=1S/C15H17F3O4S/c1-4-12(13(23(3,20)21)14(19)22-5-2)10-6-8-11(9-7-10)15(16,17)18/h4,6-9,12-13H,1,5H2,2-3H3
InChIKeyDSVPWWPHHHMDKT-UHFFFAOYSA-N
MW350.36 g/mol
LogP2.95
Rot. Bonds6

About ethyl 2-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]pent-4-enoate

ethyl 2-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]pent-4-enoate (PubChem CID 11325558) has the molecular formula C15H17F3O4S and a molecular weight of 350.36 g/mol. Its IUPAC name is ethyl 2-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]pent-4-enoate
PubChem CID11325558
Molecular FormulaC15H17F3O4S
Molecular Weight350.36 g/mol
Exact Mass350.08
IUPAC Nameethyl 2-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]pent-4-enoate
SMILESC=CC(c1ccc(C(F)(F)F)cc1)C(C(=O)OCC)S(C)(=O)=O
InChIInChI=1S/C15H17F3O4S/c1-4-12(13(23(3,20)21)14(19)22-5-2)10-6-8-11(9-7-10)15(16,17)18/h4,6-9,12-13H,1,5H2,2-3H3
InChIKeyDSVPWWPHHHMDKT-UHFFFAOYSA-N
XLogP2.95
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 51039217
2-[2-(4-Isobutylphenyl)propionoyloxy]ethanesulfonylhydroxamic Acid
CID 51039216
(1,1'-biphenyl)-4-acetic acid, alpha-methyl-, 3-sulfopropyl ester, sodium salt
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Benzenesulfonyl(4-trifluoromethylphenyl)acetic acid, ethyl ester
CID 6421238
Ethyl 2,2-difluoro-2-(3-(methylsulfonyl)phenyl)acetate
CID 118647248
diethyl (2R,4R,6R,7S)-7-(4-fluorophenyl)-5,5-dioxo-2-phenyl-3,4,6,7-tetrahydro-2H-thieno[3,2-c]thiopyran-4,6-dicarboxylate
CID 44634102
diethyl (2S,4R,6R,7S)-7-(4-fluorophenyl)-5,5-dioxo-2-phenyl-3,4,6,7-tetrahydro-2H-thieno[3,2-c]thiopyran-4,6-dicarboxylate
CID 44634103
ethyl 2-[(3S,4R,5S)-4-formyl-5-[4-(trifluoromethyl)phenyl]thiolan-3-yl]acetate
CID 102081196
ethyl (3S)-3-[4-(trifluoromethyl)phenyl]butanoate
CID 122229136
ethyl (2R)-2-phenyl-2-(trifluoromethylsulfanyl)acetate
CID 125473024
Ethyl 2-phenyl-2-((trifluoromethyl)thio)pent-4-enoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]pent-4-enoate?
The IUPAC name of ethyl 2-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]pent-4-enoate (CID 11325558) is ethyl 2-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]pent-4-enoate.
What is the SMILES notation for ethyl 2-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]pent-4-enoate?
The canonical SMILES for ethyl 2-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]pent-4-enoate is C=CC(c1ccc(C(F)(F)F)cc1)C(C(=O)OCC)S(C)(=O)=O.
What is the InChIKey of ethyl 2-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]pent-4-enoate?
The InChIKey is DSVPWWPHHHMDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O4S/c1-4-12(13(23(3,20)21)14(19)22-5-2)10-6-8-11(9-7-10)15(16,17)18/h4,6-9,12-13H,1,5H2,2-3H3.
What are the key properties of ethyl 2-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]pent-4-enoate?
ethyl 2-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]pent-4-enoate has a molecular weight of 350.36 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]pent-4-enoate is sourced from PubChem (CID 11325558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).