[(Z)-5,5,5-trifluoro-4-methylpent-3-enyl] 4-methylbenzenesulfonate

C13H15F3O3S — CID 19349103

IUPAC[(Z)-5,5,5-trifluoro-4-methylpent-3-enyl] 4-methylbenzenesulfonate
SMILESC/C(=C/CCOS(=O)(=O)c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C13H15F3O3S/c1-10-5-7-12(8-6-10)20(17,18)19-9-3-4-11(2)13(14,15)16/h4-8H,3,9H2,1-2H3/b11-4-
InChIKeyHCTRNJPYKNWDBS-WCIBSUBMSA-N
MW308.32 g/mol
LogP3.60
Rot. Bonds5

About [(Z)-5,5,5-trifluoro-4-methylpent-3-enyl] 4-methylbenzenesulfonate

[(Z)-5,5,5-trifluoro-4-methylpent-3-enyl] 4-methylbenzenesulfonate (PubChem CID 19349103) has the molecular formula C13H15F3O3S and a molecular weight of 308.32 g/mol. Its IUPAC name is [(Z)-5,5,5-trifluoro-4-methylpent-3-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(Z)-5,5,5-trifluoro-4-methylpent-3-enyl] 4-methylbenzenesulfonate
PubChem CID19349103
Molecular FormulaC13H15F3O3S
Molecular Weight308.32 g/mol
Exact Mass308.07
IUPAC Name[(Z)-5,5,5-trifluoro-4-methylpent-3-enyl] 4-methylbenzenesulfonate
SMILESC/C(=C/CCOS(=O)(=O)c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C13H15F3O3S/c1-10-5-7-12(8-6-10)20(17,18)19-9-3-4-11(2)13(14,15)16/h4-8H,3,9H2,1-2H3/b11-4-
InChIKeyHCTRNJPYKNWDBS-WCIBSUBMSA-N
XLogP3.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2,2-difluoro-7-(4-methylphenyl)sulfonyloxyhept-4-enoate
CID 122366207
non-3-enyl 4-methylbenzenesulfonate
CID 73182731
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
2-(1,1,1-trifluoropropan-2-yloxy)ethyl 4-methylbenzenesulfonate
CID 89453267
[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 15321034
2-(2-methylprop-2-enylamino)ethyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid
CID 160806838
5,5,6,6,6-pentafluorohexyl 4-methylbenzenesulfonate
CID 139711244
3-acetamidopropyl 4-methylbenzenesulfonate
CID 134304469
2-(3-hydroxy-3-methylbutoxy)ethyl 4-methylbenzenesulfonate
CID 86645449
1-(18F)fluoropropane;propyl 4-methylbenzenesulfonate
CID 161058369

Frequently Asked Questions

What is the IUPAC name of [(Z)-5,5,5-trifluoro-4-methylpent-3-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(Z)-5,5,5-trifluoro-4-methylpent-3-enyl] 4-methylbenzenesulfonate (CID 19349103) is [(Z)-5,5,5-trifluoro-4-methylpent-3-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(Z)-5,5,5-trifluoro-4-methylpent-3-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(Z)-5,5,5-trifluoro-4-methylpent-3-enyl] 4-methylbenzenesulfonate is C/C(=C/CCOS(=O)(=O)c1ccc(C)cc1)C(F)(F)F.
What is the InChIKey of [(Z)-5,5,5-trifluoro-4-methylpent-3-enyl] 4-methylbenzenesulfonate?
The InChIKey is HCTRNJPYKNWDBS-WCIBSUBMSA-N. The full InChI is InChI=1S/C13H15F3O3S/c1-10-5-7-12(8-6-10)20(17,18)19-9-3-4-11(2)13(14,15)16/h4-8H,3,9H2,1-2H3/b11-4-.
What are the key properties of [(Z)-5,5,5-trifluoro-4-methylpent-3-enyl] 4-methylbenzenesulfonate?
[(Z)-5,5,5-trifluoro-4-methylpent-3-enyl] 4-methylbenzenesulfonate has a molecular weight of 308.32 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-5,5,5-trifluoro-4-methylpent-3-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 19349103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).