[3-[[2-(azidomethyl)-2,3-dihydro-1H-inden-4-yl]oxy]phenyl] 4,4,4-trifluorobutyl sulfite

C20H20F3N3O4S — CID 59897956

IUPAC[3-[[2-(azidomethyl)-2,3-dihydro-1H-inden-4-yl]oxy]phenyl] 4,4,4-trifluorobutyl sulfite
SMILES[N-]=[N+]=NCC1Cc2cccc(Oc3cccc(OS(=O)OCCCC(F)(F)F)c3)c2C1
InChIInChI=1S/C20H20F3N3O4S/c21-20(22,23)8-3-9-28-31(27)30-17-6-2-5-16(12-17)29-19-7-1-4-15-10-14(11-18(15)19)13-25-26-24/h1-2,4-7,12,14H,3,8-11,13H2
InChIKeyHFRHJJQBFFTBIZ-UHFFFAOYSA-N
MW455.46 g/mol
LogP5.82
Rot. Bonds10

About [3-[[2-(azidomethyl)-2,3-dihydro-1H-inden-4-yl]oxy]phenyl] 4,4,4-trifluorobutyl sulfite

[3-[[2-(azidomethyl)-2,3-dihydro-1H-inden-4-yl]oxy]phenyl] 4,4,4-trifluorobutyl sulfite (PubChem CID 59897956) has the molecular formula C20H20F3N3O4S and a molecular weight of 455.46 g/mol. Its IUPAC name is [3-[[2-(azidomethyl)-2,3-dihydro-1H-inden-4-yl]oxy]phenyl] 4,4,4-trifluorobutyl sulfite.

Molecular Properties

Compound Name[3-[[2-(azidomethyl)-2,3-dihydro-1H-inden-4-yl]oxy]phenyl] 4,4,4-trifluorobutyl sulfite
PubChem CID59897956
Molecular FormulaC20H20F3N3O4S
Molecular Weight455.46 g/mol
Exact Mass455.11
IUPAC Name[3-[[2-(azidomethyl)-2,3-dihydro-1H-inden-4-yl]oxy]phenyl] 4,4,4-trifluorobutyl sulfite
SMILES[N-]=[N+]=NCC1Cc2cccc(Oc3cccc(OS(=O)OCCCC(F)(F)F)c3)c2C1
InChIInChI=1S/C20H20F3N3O4S/c21-20(22,23)8-3-9-28-31(27)30-17-6-2-5-16(12-17)29-19-7-1-4-15-10-14(11-18(15)19)13-25-26-24/h1-2,4-7,12,14H,3,8-11,13H2
InChIKeyHFRHJJQBFFTBIZ-UHFFFAOYSA-N
XLogP5.82
TPSA93.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.46
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-(azidomethyl)-2,3-dihydro-1H-inden-4-yl]oxy]phenyl] 4,4,4-trifluorobutyl sulfite?
The IUPAC name of [3-[[2-(azidomethyl)-2,3-dihydro-1H-inden-4-yl]oxy]phenyl] 4,4,4-trifluorobutyl sulfite (CID 59897956) is [3-[[2-(azidomethyl)-2,3-dihydro-1H-inden-4-yl]oxy]phenyl] 4,4,4-trifluorobutyl sulfite.
What is the SMILES notation for [3-[[2-(azidomethyl)-2,3-dihydro-1H-inden-4-yl]oxy]phenyl] 4,4,4-trifluorobutyl sulfite?
The canonical SMILES for [3-[[2-(azidomethyl)-2,3-dihydro-1H-inden-4-yl]oxy]phenyl] 4,4,4-trifluorobutyl sulfite is [N-]=[N+]=NCC1Cc2cccc(Oc3cccc(OS(=O)OCCCC(F)(F)F)c3)c2C1.
What is the InChIKey of [3-[[2-(azidomethyl)-2,3-dihydro-1H-inden-4-yl]oxy]phenyl] 4,4,4-trifluorobutyl sulfite?
The InChIKey is HFRHJJQBFFTBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O4S/c21-20(22,23)8-3-9-28-31(27)30-17-6-2-5-16(12-17)29-19-7-1-4-15-10-14(11-18(15)19)13-25-26-24/h1-2,4-7,12,14H,3,8-11,13H2.
What are the key properties of [3-[[2-(azidomethyl)-2,3-dihydro-1H-inden-4-yl]oxy]phenyl] 4,4,4-trifluorobutyl sulfite?
[3-[[2-(azidomethyl)-2,3-dihydro-1H-inden-4-yl]oxy]phenyl] 4,4,4-trifluorobutyl sulfite has a molecular weight of 455.46 g/mol, XLogP of 5.82, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(azidomethyl)-2,3-dihydro-1H-inden-4-yl]oxy]phenyl] 4,4,4-trifluorobutyl sulfite is sourced from PubChem (CID 59897956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).