[7-(oxan-2-yloxy)-3,4-dihydro-2H-chromen-4-yl] trifluoromethanesulfonate

C15H17F3O6S — CID 166661911

IUPAC[7-(oxan-2-yloxy)-3,4-dihydro-2H-chromen-4-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OC1CCOc2cc(OC3CCCCO3)ccc21)C(F)(F)F
InChIInChI=1S/C15H17F3O6S/c16-15(17,18)25(19,20)24-12-6-8-21-13-9-10(4-5-11(12)13)23-14-3-1-2-7-22-14/h4-5,9,12,14H,1-3,6-8H2
InChIKeyDRBRVNFZGAXHJV-UHFFFAOYSA-N
MW382.36 g/mol
LogP3.28
Rot. Bonds4

About [7-(oxan-2-yloxy)-3,4-dihydro-2H-chromen-4-yl] trifluoromethanesulfonate

[7-(oxan-2-yloxy)-3,4-dihydro-2H-chromen-4-yl] trifluoromethanesulfonate (PubChem CID 166661911) has the molecular formula C15H17F3O6S and a molecular weight of 382.36 g/mol. Its IUPAC name is [7-(oxan-2-yloxy)-3,4-dihydro-2H-chromen-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[7-(oxan-2-yloxy)-3,4-dihydro-2H-chromen-4-yl] trifluoromethanesulfonate
PubChem CID166661911
Molecular FormulaC15H17F3O6S
Molecular Weight382.36 g/mol
Exact Mass382.07
IUPAC Name[7-(oxan-2-yloxy)-3,4-dihydro-2H-chromen-4-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OC1CCOc2cc(OC3CCCCO3)ccc21)C(F)(F)F
InChIInChI=1S/C15H17F3O6S/c16-15(17,18)25(19,20)24-12-6-8-21-13-9-10(4-5-11(12)13)23-14-3-1-2-7-22-14/h4-5,9,12,14H,1-3,6-8H2
InChIKeyDRBRVNFZGAXHJV-UHFFFAOYSA-N
XLogP3.28
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 53.28
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

[tris[3-(oxan-2-yloxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate
CID 139709055
2-[8-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxane;trifluoromethanesulfonate
CID 18350120
4-(oxan-2-yloxy)benzoic acid
CID 11183645
(3S,4R)-7-(oxan-2-yloxy)-3,4-diphenyl-3,4-dihydro-1H-isochromene
CID 166661935
2-hydroxy-4-(oxan-2-yloxy)benzoic acid
CID 129079966
2-[4-(1,2,2-triphenylethenyl)phenoxy]oxane
CID 11247479
methane;methyl 6-(oxan-2-yloxy)naphthalene-2-carboxylate;6-(oxan-2-yloxy)naphthalene-2-carboxylic acid
CID 162250703
4-(oxan-2-yloxy)phenol
CID 11745519
2-(3-bromophenoxy)oxane
CID 5067264
2-(3,4-dimethylphenoxy)oxane
CID 10987441
6-[(2R)-oxan-2-yl]oxy-3,4-dihydro-2H-naphthalen-1-one
CID 129395002
methyl 2-fluoro-4-(oxan-2-yloxy)benzoate
CID 167443714

Frequently Asked Questions

What is the IUPAC name of [7-(oxan-2-yloxy)-3,4-dihydro-2H-chromen-4-yl] trifluoromethanesulfonate?
The IUPAC name of [7-(oxan-2-yloxy)-3,4-dihydro-2H-chromen-4-yl] trifluoromethanesulfonate (CID 166661911) is [7-(oxan-2-yloxy)-3,4-dihydro-2H-chromen-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [7-(oxan-2-yloxy)-3,4-dihydro-2H-chromen-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [7-(oxan-2-yloxy)-3,4-dihydro-2H-chromen-4-yl] trifluoromethanesulfonate is O=S(=O)(OC1CCOc2cc(OC3CCCCO3)ccc21)C(F)(F)F.
What is the InChIKey of [7-(oxan-2-yloxy)-3,4-dihydro-2H-chromen-4-yl] trifluoromethanesulfonate?
The InChIKey is DRBRVNFZGAXHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O6S/c16-15(17,18)25(19,20)24-12-6-8-21-13-9-10(4-5-11(12)13)23-14-3-1-2-7-22-14/h4-5,9,12,14H,1-3,6-8H2.
What are the key properties of [7-(oxan-2-yloxy)-3,4-dihydro-2H-chromen-4-yl] trifluoromethanesulfonate?
[7-(oxan-2-yloxy)-3,4-dihydro-2H-chromen-4-yl] trifluoromethanesulfonate has a molecular weight of 382.36 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(oxan-2-yloxy)-3,4-dihydro-2H-chromen-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 166661911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).