ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzofuran-6-yl]methoxy]phenyl]acetate;hexane

C26H30ClF3O7S — CID 146237067

IUPACethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzofuran-6-yl]methoxy]phenyl]acetate;hexane
SMILESCCCCCC.CCOC(=O)Cc1ccccc1OCc1cc(OS(=O)(=O)C(F)(F)F)c2cc(Cl)oc2c1
InChIInChI=1S/C20H16ClF3O7S.C6H14/c1-2-28-19(25)9-13-5-3-4-6-15(13)29-11-12-7-16-14(10-18(21)30-16)17(8-12)31-32(26,27)20(22,23)24;1-3-5-6-4-2/h3-8,10H,2,9,11H2,1H3;3-6H2,1-2H3
InChIKeySNBGDDGDMDFYIZ-UHFFFAOYSA-N
MW579.03 g/mol
LogP7.59
Rot. Bonds11

About ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzofuran-6-yl]methoxy]phenyl]acetate;hexane

ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzofuran-6-yl]methoxy]phenyl]acetate;hexane (PubChem CID 146237067) has the molecular formula C26H30ClF3O7S and a molecular weight of 579.03 g/mol. Its IUPAC name is ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzofuran-6-yl]methoxy]phenyl]acetate;hexane.

Molecular Properties

Compound Nameethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzofuran-6-yl]methoxy]phenyl]acetate;hexane
PubChem CID146237067
Molecular FormulaC26H30ClF3O7S
Molecular Weight579.03 g/mol
Exact Mass578.14
IUPAC Nameethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzofuran-6-yl]methoxy]phenyl]acetate;hexane
SMILESCCCCCC.CCOC(=O)Cc1ccccc1OCc1cc(OS(=O)(=O)C(F)(F)F)c2cc(Cl)oc2c1
InChIInChI=1S/C20H16ClF3O7S.C6H14/c1-2-28-19(25)9-13-5-3-4-6-15(13)29-11-12-7-16-14(10-18(21)30-16)17(8-12)31-32(26,27)20(22,23)24;1-3-5-6-4-2/h3-8,10H,2,9,11H2,1H3;3-6H2,1-2H3
InChIKeySNBGDDGDMDFYIZ-UHFFFAOYSA-N
XLogP7.59
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.03
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzofuran-6-yl]methoxy]phenyl]acetate;hexane?
The IUPAC name of ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzofuran-6-yl]methoxy]phenyl]acetate;hexane (CID 146237067) is ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzofuran-6-yl]methoxy]phenyl]acetate;hexane.
What is the SMILES notation for ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzofuran-6-yl]methoxy]phenyl]acetate;hexane?
The canonical SMILES for ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzofuran-6-yl]methoxy]phenyl]acetate;hexane is CCCCCC.CCOC(=O)Cc1ccccc1OCc1cc(OS(=O)(=O)C(F)(F)F)c2cc(Cl)oc2c1.
What is the InChIKey of ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzofuran-6-yl]methoxy]phenyl]acetate;hexane?
The InChIKey is SNBGDDGDMDFYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3O7S.C6H14/c1-2-28-19(25)9-13-5-3-4-6-15(13)29-11-12-7-16-14(10-18(21)30-16)17(8-12)31-32(26,27)20(22,23)24;1-3-5-6-4-2/h3-8,10H,2,9,11H2,1H3;3-6H2,1-2H3.
What are the key properties of ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzofuran-6-yl]methoxy]phenyl]acetate;hexane?
ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzofuran-6-yl]methoxy]phenyl]acetate;hexane has a molecular weight of 579.03 g/mol, XLogP of 7.59, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzofuran-6-yl]methoxy]phenyl]acetate;hexane is sourced from PubChem (CID 146237067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).