ethyl 3-[5-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-2-yl]propanoate

C14H15F3O6S — CID 54454883

IUPACethyl 3-[5-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-2-yl]propanoate
SMILESCCOC(=O)CCC1Cc2cc(OS(=O)(=O)C(F)(F)F)ccc2O1
InChIInChI=1S/C14H15F3O6S/c1-2-21-13(18)6-4-10-7-9-8-11(3-5-12(9)22-10)23-24(19,20)14(15,16)17/h3,5,8,10H,2,4,6-7H2,1H3
InChIKeyWXMRDKKNHDPLHP-UHFFFAOYSA-N
MW368.33 g/mol
LogP2.56
Rot. Bonds6

About ethyl 3-[5-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-2-yl]propanoate

ethyl 3-[5-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-2-yl]propanoate (PubChem CID 54454883) has the molecular formula C14H15F3O6S and a molecular weight of 368.33 g/mol. Its IUPAC name is ethyl 3-[5-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-2-yl]propanoate
PubChem CID54454883
Molecular FormulaC14H15F3O6S
Molecular Weight368.33 g/mol
Exact Mass368.05
IUPAC Nameethyl 3-[5-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-2-yl]propanoate
SMILESCCOC(=O)CCC1Cc2cc(OS(=O)(=O)C(F)(F)F)ccc2O1
InChIInChI=1S/C14H15F3O6S/c1-2-21-13(18)6-4-10-7-9-8-11(3-5-12(9)22-10)23-24(19,20)14(15,16)17/h3,5,8,10H,2,4,6-7H2,1H3
InChIKeyWXMRDKKNHDPLHP-UHFFFAOYSA-N
XLogP2.56
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.33
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethofumesate-2-keto
CID 590774
2(3H)-Benzofuranone, 5-methoxy-
CID 10103474
methyl(S)-2-(6-(((trifluoromethyl)sulfonyl)oxy)-2,3-dihydrobenzofuran-3-yl)acetate
CID 86667620
methyl (R)-2-(6-(((trifluoromethyl)sulfonyl)oxy)-2,3-dihydrobenzofuran-3-yl)acetate
CID 126599105
5-methoxy-3-methyl-3H-1-benzofuran-2-one
CID 10058078
2,5-Di hydroxyphenylacetic acid, TFA-ME
CID 91750691
Methanesulfonic acid, 1,1,1-trifluoro-, (4Z)-2,3,6,7,8,9-hexahydro-5-Methyl-2-oxo-1-benzoxacycloundecin-11-yl ester
CID 66557187
Methanesulfonic acid, 1,1,1-trifluoro-, (5E)-3,4,7,8,9,10-hexahydro-5-Methyl-2-oxo-2H-1-benzoxacyclododecin-12-yl ester
CID 66557220
(Z)-4-Methyl-2,3,6,7-tetrahydrobenzo[b]oxonin-9-yl trifluoromethanesulfonate
CID 66557221
(E)-5-Methyl-2-oxo-3,4,7,8-tetrahydro-2H-benzo[b]oxecin-10-yl trifluoromethanesulfonate
CID 66557288
methyl (2S,3S)-5-methoxy-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-carboxylate
CID 71714421
2,2-Difluoro-3-(2,3-dihydrobenzofuran-2-yl)propionic acid ethyl ester
CID 132821328

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-2-yl]propanoate?
The IUPAC name of ethyl 3-[5-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-2-yl]propanoate (CID 54454883) is ethyl 3-[5-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-2-yl]propanoate?
The canonical SMILES for ethyl 3-[5-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-2-yl]propanoate is CCOC(=O)CCC1Cc2cc(OS(=O)(=O)C(F)(F)F)ccc2O1.
What is the InChIKey of ethyl 3-[5-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-2-yl]propanoate?
The InChIKey is WXMRDKKNHDPLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O6S/c1-2-21-13(18)6-4-10-7-9-8-11(3-5-12(9)22-10)23-24(19,20)14(15,16)17/h3,5,8,10H,2,4,6-7H2,1H3.
What are the key properties of ethyl 3-[5-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-2-yl]propanoate?
ethyl 3-[5-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-2-yl]propanoate has a molecular weight of 368.33 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-2-yl]propanoate is sourced from PubChem (CID 54454883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).