methyl 2-(pentafluoro-λ6-sulfanyl)-3-phenylpent-4-enoate

C12H13F5O2S — CID 132943093

IUPACmethyl 2-(pentafluoro-λ6-sulfanyl)-3-phenylpent-4-enoate
SMILESC=CC(c1ccccc1)C(C(=O)OC)S(F)(F)(F)(F)F
InChIInChI=1S/C12H13F5O2S/c1-3-10(9-7-5-4-6-8-9)11(12(18)19-2)20(13,14,15,16)17/h3-8,10-11H,1H2,2H3
InChIKeyOMLNJPYNAVNEHG-UHFFFAOYSA-N
MW316.29 g/mol
LogP4.80
Rot. Bonds5

About methyl 2-(pentafluoro-λ6-sulfanyl)-3-phenylpent-4-enoate

methyl 2-(pentafluoro-λ6-sulfanyl)-3-phenylpent-4-enoate (PubChem CID 132943093) has the molecular formula C12H13F5O2S and a molecular weight of 316.29 g/mol. Its IUPAC name is methyl 2-(pentafluoro-λ6-sulfanyl)-3-phenylpent-4-enoate.

Molecular Properties

Compound Namemethyl 2-(pentafluoro-λ6-sulfanyl)-3-phenylpent-4-enoate
PubChem CID132943093
Molecular FormulaC12H13F5O2S
Molecular Weight316.29 g/mol
Exact Mass316.06
IUPAC Namemethyl 2-(pentafluoro-λ6-sulfanyl)-3-phenylpent-4-enoate
SMILESC=CC(c1ccccc1)C(C(=O)OC)S(F)(F)(F)(F)F
InChIInChI=1S/C12H13F5O2S/c1-3-10(9-7-5-4-6-8-9)11(12(18)19-2)20(13,14,15,16)17/h3-8,10-11H,1H2,2H3
InChIKeyOMLNJPYNAVNEHG-UHFFFAOYSA-N
XLogP4.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 2-phenylbut-3-enoate
CID 177056138
methyl 2-[(S)-hydroxy-(4-methoxyphenyl)methyl]-3-phenylpent-4-enoate
CID 59927754
dimethyl 2-(2-oxo-1-phenylethyl)propanedioate
CID 10933918
ethyl (2S,3R)-2-methoxy-3-phenylpent-4-enoate
CID 14120230
(2S)-2-methyl-3-phenylpent-4-enoic acid
CID 70506498
[(1R,2S)-1-ethenyl-2-phenylbut-3-enyl]benzene
CID 12573330
dimethyl 2-[(E,1R)-1-phenylbut-2-enyl]propanedioate
CID 13217835
tert-butyl 2-amino-3-phenylpent-4-enoate
CID 154715254
(1R,2S)-2-(4-methoxyphenyl)-1-phenylbut-3-en-1-ol
CID 134903492
methyl (2R)-2-phenyl-2-prop-2-enoxyacetate
CID 5324854
methyl 2-phenyl-2-prop-2-enoxyacetate
CID 13341026
dimethyl 2-phenylpropanedioate;ethane
CID 91499304

Frequently Asked Questions

What is the IUPAC name of methyl 2-(pentafluoro-λ6-sulfanyl)-3-phenylpent-4-enoate?
The IUPAC name of methyl 2-(pentafluoro-λ6-sulfanyl)-3-phenylpent-4-enoate (CID 132943093) is methyl 2-(pentafluoro-λ6-sulfanyl)-3-phenylpent-4-enoate.
What is the SMILES notation for methyl 2-(pentafluoro-λ6-sulfanyl)-3-phenylpent-4-enoate?
The canonical SMILES for methyl 2-(pentafluoro-λ6-sulfanyl)-3-phenylpent-4-enoate is C=CC(c1ccccc1)C(C(=O)OC)S(F)(F)(F)(F)F.
What is the InChIKey of methyl 2-(pentafluoro-λ6-sulfanyl)-3-phenylpent-4-enoate?
The InChIKey is OMLNJPYNAVNEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F5O2S/c1-3-10(9-7-5-4-6-8-9)11(12(18)19-2)20(13,14,15,16)17/h3-8,10-11H,1H2,2H3.
What are the key properties of methyl 2-(pentafluoro-λ6-sulfanyl)-3-phenylpent-4-enoate?
methyl 2-(pentafluoro-λ6-sulfanyl)-3-phenylpent-4-enoate has a molecular weight of 316.29 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(pentafluoro-λ6-sulfanyl)-3-phenylpent-4-enoate is sourced from PubChem (CID 132943093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).