7-(3-bromo-5-fluorophenoxy)-4-(trifluoromethylsulfonyl)spiro[1,2-dihydroindene-3,2'-1,3-dioxole]

C18H11BrF4O5S — CID 156785596

IUPAC7-(3-bromo-5-fluorophenoxy)-4-(trifluoromethylsulfonyl)spiro[1,2-dihydroindene-3,2'-1,3-dioxole]
SMILESO=S(=O)(c1ccc(Oc2cc(F)cc(Br)c2)c2c1C1(CC2)OC=CO1)C(F)(F)F
InChIInChI=1S/C18H11BrF4O5S/c19-10-7-11(20)9-12(8-10)28-14-1-2-15(29(24,25)18(21,22)23)16-13(14)3-4-17(16)26-5-6-27-17/h1-2,5-9H,3-4H2
InChIKeyUJRBGDKHECSRHH-UHFFFAOYSA-N
MW495.24 g/mol
LogP5.29
Rot. Bonds3

About 7-(3-bromo-5-fluorophenoxy)-4-(trifluoromethylsulfonyl)spiro[1,2-dihydroindene-3,2'-1,3-dioxole]

7-(3-bromo-5-fluorophenoxy)-4-(trifluoromethylsulfonyl)spiro[1,2-dihydroindene-3,2'-1,3-dioxole] (PubChem CID 156785596) has the molecular formula C18H11BrF4O5S and a molecular weight of 495.24 g/mol. Its IUPAC name is 7-(3-bromo-5-fluorophenoxy)-4-(trifluoromethylsulfonyl)spiro[1,2-dihydroindene-3,2'-1,3-dioxole].

Molecular Properties

Compound Name7-(3-bromo-5-fluorophenoxy)-4-(trifluoromethylsulfonyl)spiro[1,2-dihydroindene-3,2'-1,3-dioxole]
PubChem CID156785596
Molecular FormulaC18H11BrF4O5S
Molecular Weight495.24 g/mol
Exact Mass493.94
IUPAC Name7-(3-bromo-5-fluorophenoxy)-4-(trifluoromethylsulfonyl)spiro[1,2-dihydroindene-3,2'-1,3-dioxole]
SMILESO=S(=O)(c1ccc(Oc2cc(F)cc(Br)c2)c2c1C1(CC2)OC=CO1)C(F)(F)F
InChIInChI=1S/C18H11BrF4O5S/c19-10-7-11(20)9-12(8-10)28-14-1-2-15(29(24,25)18(21,22)23)16-13(14)3-4-17(16)26-5-6-27-17/h1-2,5-9H,3-4H2
InChIKeyUJRBGDKHECSRHH-UHFFFAOYSA-N
XLogP5.29
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.24
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-(3-bromo-5-fluorophenoxy)-4-(trifluoromethylsulfonyl)spiro[1,2-dihydroindene-3,2'-1,3-dioxole] with MolForge

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Related Compounds

4-(3-chloro-5-fluorophenoxy)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol
CID 123784434
2-bromo-3-(3-chloro-5-fluorophenoxy)-6-(trifluoromethylsulfonyl)benzoic acid
CID 177084704
3-bromo-4-(3-bromo-5-fluorophenoxy)benzenesulfonyl chloride
CID 81331848
3-(3-bromo-5-fluorophenoxy)benzoic acid
CID 81332139
3-[[2,2-difluoro-1-(2-hydroxyethylamino)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 138638072
(3Z)-4-(3-fluoro-5-methylphenoxy)-3-(hydroxymethylidene)-7-(trifluoromethylsulfonyl)-1,2-dihydroinden-1-ol
CID 162573243
3-[[(3S)-3-amino-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile
CID 138638150
(S)-N-[4-(3-cyano-5-fluorophenoxy)-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydroindol-1-yl]-2-methylpropane-2-sulfinamide
CID 150845099
2-(3-bromo-5-fluorophenoxy)-6-fluorobenzoic acid
CID 81326096
2-(3-bromo-5-fluorophenoxy)-5-methylbenzoic acid
CID 81331429
1-(3-bromo-5-fluorophenoxy)-3-fluoro-2-nitrobenzene
CID 81331353
3-[[2,2-difluoro-1-oxo-7-(trifluoromethylsulfonimidoyl)-3H-inden-4-yl]oxy]-5-fluorobenzonitrile
CID 122506373

Frequently Asked Questions

What is the IUPAC name of 7-(3-bromo-5-fluorophenoxy)-4-(trifluoromethylsulfonyl)spiro[1,2-dihydroindene-3,2'-1,3-dioxole]?
The IUPAC name of 7-(3-bromo-5-fluorophenoxy)-4-(trifluoromethylsulfonyl)spiro[1,2-dihydroindene-3,2'-1,3-dioxole] (CID 156785596) is 7-(3-bromo-5-fluorophenoxy)-4-(trifluoromethylsulfonyl)spiro[1,2-dihydroindene-3,2'-1,3-dioxole].
What is the SMILES notation for 7-(3-bromo-5-fluorophenoxy)-4-(trifluoromethylsulfonyl)spiro[1,2-dihydroindene-3,2'-1,3-dioxole]?
The canonical SMILES for 7-(3-bromo-5-fluorophenoxy)-4-(trifluoromethylsulfonyl)spiro[1,2-dihydroindene-3,2'-1,3-dioxole] is O=S(=O)(c1ccc(Oc2cc(F)cc(Br)c2)c2c1C1(CC2)OC=CO1)C(F)(F)F.
What is the InChIKey of 7-(3-bromo-5-fluorophenoxy)-4-(trifluoromethylsulfonyl)spiro[1,2-dihydroindene-3,2'-1,3-dioxole]?
The InChIKey is UJRBGDKHECSRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrF4O5S/c19-10-7-11(20)9-12(8-10)28-14-1-2-15(29(24,25)18(21,22)23)16-13(14)3-4-17(16)26-5-6-27-17/h1-2,5-9H,3-4H2.
What are the key properties of 7-(3-bromo-5-fluorophenoxy)-4-(trifluoromethylsulfonyl)spiro[1,2-dihydroindene-3,2'-1,3-dioxole]?
7-(3-bromo-5-fluorophenoxy)-4-(trifluoromethylsulfonyl)spiro[1,2-dihydroindene-3,2'-1,3-dioxole] has a molecular weight of 495.24 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-bromo-5-fluorophenoxy)-4-(trifluoromethylsulfonyl)spiro[1,2-dihydroindene-3,2'-1,3-dioxole] is sourced from PubChem (CID 156785596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).