ethyl 5,5,5-trifluoro-4-(4-methylphenyl)sulfonyloxypentanoate

C14H17F3O5S — CID 13379934

IUPACethyl 5,5,5-trifluoro-4-(4-methylphenyl)sulfonyloxypentanoate
SMILESCCOC(=O)CCC(OS(=O)(=O)c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C14H17F3O5S/c1-3-21-13(18)9-8-12(14(15,16)17)22-23(19,20)11-6-4-10(2)5-7-11/h4-7,12H,3,8-9H2,1-2H3
InChIKeyUSANMLTUTYOGDY-UHFFFAOYSA-N
MW354.35 g/mol
LogP2.97
Rot. Bonds7

About ethyl 5,5,5-trifluoro-4-(4-methylphenyl)sulfonyloxypentanoate

ethyl 5,5,5-trifluoro-4-(4-methylphenyl)sulfonyloxypentanoate (PubChem CID 13379934) has the molecular formula C14H17F3O5S and a molecular weight of 354.35 g/mol. Its IUPAC name is ethyl 5,5,5-trifluoro-4-(4-methylphenyl)sulfonyloxypentanoate.

Molecular Properties

Compound Nameethyl 5,5,5-trifluoro-4-(4-methylphenyl)sulfonyloxypentanoate
PubChem CID13379934
Molecular FormulaC14H17F3O5S
Molecular Weight354.35 g/mol
Exact Mass354.07
IUPAC Nameethyl 5,5,5-trifluoro-4-(4-methylphenyl)sulfonyloxypentanoate
SMILESCCOC(=O)CCC(OS(=O)(=O)c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C14H17F3O5S/c1-3-21-13(18)9-8-12(14(15,16)17)22-23(19,20)11-6-4-10(2)5-7-11/h4-7,12H,3,8-9H2,1-2H3
InChIKeyUSANMLTUTYOGDY-UHFFFAOYSA-N
XLogP2.97
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-trifluoro-2-(4-methylphenyl)sulfonyloxypropane-1-sulfonic acid
CID 129061748
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
ethyl 3-(cyclohexen-1-yl)-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate
CID 139987823
1,1,1,3,3-pentafluoropropan-2-yl 4-methylbenzenesulfonate;sulfo ethanesulfonate
CID 160630375
ethyl 3-(4-methylphenyl)sulfonylbutanoate
CID 54941265
2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 88926913
[5-(1,3-dioxoisoindol-2-yl)-1,1,1-trifluoropentan-2-yl] 4-methylbenzenesulfonate
CID 594757
diethyl 4-(trifluoromethyl)heptanedioate
CID 102090199
[(1R)-1-hydroxybutyl] 4-methylbenzenesulfonate
CID 87258202
methyl 2-(4-methylphenyl)sulfonyloxybutanoate
CID 14292727
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
ethyl (4R)-5-(4-methylphenyl)sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 126640109

Frequently Asked Questions

What is the IUPAC name of ethyl 5,5,5-trifluoro-4-(4-methylphenyl)sulfonyloxypentanoate?
The IUPAC name of ethyl 5,5,5-trifluoro-4-(4-methylphenyl)sulfonyloxypentanoate (CID 13379934) is ethyl 5,5,5-trifluoro-4-(4-methylphenyl)sulfonyloxypentanoate.
What is the SMILES notation for ethyl 5,5,5-trifluoro-4-(4-methylphenyl)sulfonyloxypentanoate?
The canonical SMILES for ethyl 5,5,5-trifluoro-4-(4-methylphenyl)sulfonyloxypentanoate is CCOC(=O)CCC(OS(=O)(=O)c1ccc(C)cc1)C(F)(F)F.
What is the InChIKey of ethyl 5,5,5-trifluoro-4-(4-methylphenyl)sulfonyloxypentanoate?
The InChIKey is USANMLTUTYOGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O5S/c1-3-21-13(18)9-8-12(14(15,16)17)22-23(19,20)11-6-4-10(2)5-7-11/h4-7,12H,3,8-9H2,1-2H3.
What are the key properties of ethyl 5,5,5-trifluoro-4-(4-methylphenyl)sulfonyloxypentanoate?
ethyl 5,5,5-trifluoro-4-(4-methylphenyl)sulfonyloxypentanoate has a molecular weight of 354.35 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5,5-trifluoro-4-(4-methylphenyl)sulfonyloxypentanoate is sourced from PubChem (CID 13379934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).