[4-(2,4-difluorophenoxy)-1-ethylsulfonyl-2,3-dihydroindol-6-yl] trifluoromethanesulfonate

C17H14F5NO6S2 — CID 167433355

IUPAC[4-(2,4-difluorophenoxy)-1-ethylsulfonyl-2,3-dihydroindol-6-yl] trifluoromethanesulfonate
SMILESCCS(=O)(=O)N1CCc2c(Oc3ccc(F)cc3F)cc(OS(=O)(=O)C(F)(F)F)cc21
InChIInChI=1S/C17H14F5NO6S2/c1-2-30(24,25)23-6-5-12-14(23)8-11(29-31(26,27)17(20,21)22)9-16(12)28-15-4-3-10(18)7-13(15)19/h3-4,7-9H,2,5-6H2,1H3
InChIKeyKIRSNKMEZLGWNF-UHFFFAOYSA-N
MW487.42 g/mol
LogP3.70
Rot. Bonds6

About [4-(2,4-difluorophenoxy)-1-ethylsulfonyl-2,3-dihydroindol-6-yl] trifluoromethanesulfonate

[4-(2,4-difluorophenoxy)-1-ethylsulfonyl-2,3-dihydroindol-6-yl] trifluoromethanesulfonate (PubChem CID 167433355) has the molecular formula C17H14F5NO6S2 and a molecular weight of 487.42 g/mol. Its IUPAC name is [4-(2,4-difluorophenoxy)-1-ethylsulfonyl-2,3-dihydroindol-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(2,4-difluorophenoxy)-1-ethylsulfonyl-2,3-dihydroindol-6-yl] trifluoromethanesulfonate
PubChem CID167433355
Molecular FormulaC17H14F5NO6S2
Molecular Weight487.42 g/mol
Exact Mass487.02
IUPAC Name[4-(2,4-difluorophenoxy)-1-ethylsulfonyl-2,3-dihydroindol-6-yl] trifluoromethanesulfonate
SMILESCCS(=O)(=O)N1CCc2c(Oc3ccc(F)cc3F)cc(OS(=O)(=O)C(F)(F)F)cc21
InChIInChI=1S/C17H14F5NO6S2/c1-2-30(24,25)23-6-5-12-14(23)8-11(29-31(26,27)17(20,21)22)9-16(12)28-15-4-3-10(18)7-13(15)19/h3-4,7-9H,2,5-6H2,1H3
InChIKeyKIRSNKMEZLGWNF-UHFFFAOYSA-N
XLogP3.70
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.42
LogP ≤ 53.70
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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Frequently Asked Questions

What is the IUPAC name of [4-(2,4-difluorophenoxy)-1-ethylsulfonyl-2,3-dihydroindol-6-yl] trifluoromethanesulfonate?
The IUPAC name of [4-(2,4-difluorophenoxy)-1-ethylsulfonyl-2,3-dihydroindol-6-yl] trifluoromethanesulfonate (CID 167433355) is [4-(2,4-difluorophenoxy)-1-ethylsulfonyl-2,3-dihydroindol-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(2,4-difluorophenoxy)-1-ethylsulfonyl-2,3-dihydroindol-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-(2,4-difluorophenoxy)-1-ethylsulfonyl-2,3-dihydroindol-6-yl] trifluoromethanesulfonate is CCS(=O)(=O)N1CCc2c(Oc3ccc(F)cc3F)cc(OS(=O)(=O)C(F)(F)F)cc21.
What is the InChIKey of [4-(2,4-difluorophenoxy)-1-ethylsulfonyl-2,3-dihydroindol-6-yl] trifluoromethanesulfonate?
The InChIKey is KIRSNKMEZLGWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F5NO6S2/c1-2-30(24,25)23-6-5-12-14(23)8-11(29-31(26,27)17(20,21)22)9-16(12)28-15-4-3-10(18)7-13(15)19/h3-4,7-9H,2,5-6H2,1H3.
What are the key properties of [4-(2,4-difluorophenoxy)-1-ethylsulfonyl-2,3-dihydroindol-6-yl] trifluoromethanesulfonate?
[4-(2,4-difluorophenoxy)-1-ethylsulfonyl-2,3-dihydroindol-6-yl] trifluoromethanesulfonate has a molecular weight of 487.42 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-difluorophenoxy)-1-ethylsulfonyl-2,3-dihydroindol-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 167433355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).