3,4-dihydro-2H-chromen-2-yl trifluoromethanesulfonate

C10H9F3O4S — CID 19028100

IUPAC3,4-dihydro-2H-chromen-2-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC1CCc2ccccc2O1)C(F)(F)F
InChIInChI=1S/C10H9F3O4S/c11-10(12,13)18(14,15)17-9-6-5-7-3-1-2-4-8(7)16-9/h1-4,9H,5-6H2
InChIKeyJIVIVCHDKPWYRD-UHFFFAOYSA-N
MW282.24 g/mol
LogP2.20
Rot. Bonds2

About 3,4-dihydro-2H-chromen-2-yl trifluoromethanesulfonate

3,4-dihydro-2H-chromen-2-yl trifluoromethanesulfonate (PubChem CID 19028100) has the molecular formula C10H9F3O4S and a molecular weight of 282.24 g/mol. Its IUPAC name is 3,4-dihydro-2H-chromen-2-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name3,4-dihydro-2H-chromen-2-yl trifluoromethanesulfonate
PubChem CID19028100
Molecular FormulaC10H9F3O4S
Molecular Weight282.24 g/mol
Exact Mass282.02
IUPAC Name3,4-dihydro-2H-chromen-2-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC1CCc2ccccc2O1)C(F)(F)F
InChIInChI=1S/C10H9F3O4S/c11-10(12,13)18(14,15)17-9-6-5-7-3-1-2-4-8(7)16-9/h1-4,9H,5-6H2
InChIKeyJIVIVCHDKPWYRD-UHFFFAOYSA-N
XLogP2.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-phenoxy-3,4-dihydro-2H-chromene
CID 14668691
2,3,4,5-tetrahydro-1-benzoxepin-2-yl methanesulfonate
CID 139878584
3,4-dihydro-2H-chromen-2-yl phenyl carbonate
CID 54471598
2-(oxan-2-yloxy)-3,4-dihydro-2H-chromene
CID 139962317
1-amino-3-(3,4-dihydro-2H-chromen-2-yloxy)propan-2-ol
CID 154341753
(2S)-3-(3,4-dihydro-2H-chromen-2-yl)-1,1,1-trifluoropropan-2-ol
CID 67581666
calcium;carbonic acid;hydride;2-phenyl-3,4-dihydro-2H-chromene
CID 175471981
2-phenyl-3,4-dihydro-2H-chromene
CID 157336431
3,4-dihydro-1H-isochromen-4-yl trifluoromethanesulfonate
CID 107149907
amino 3,4-dihydro-2H-chromene-2-carboxylate
CID 59060293
1-(3,4-dihydro-2H-chromen-2-yl)-2,2-dimethylpropan-1-one
CID 23567144
4-(3,4-dihydro-2H-chromen-2-yloxy)-2-ethylphenol
CID 123628917

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-chromen-2-yl trifluoromethanesulfonate?
The IUPAC name of 3,4-dihydro-2H-chromen-2-yl trifluoromethanesulfonate (CID 19028100) is 3,4-dihydro-2H-chromen-2-yl trifluoromethanesulfonate.
What is the SMILES notation for 3,4-dihydro-2H-chromen-2-yl trifluoromethanesulfonate?
The canonical SMILES for 3,4-dihydro-2H-chromen-2-yl trifluoromethanesulfonate is O=S(=O)(OC1CCc2ccccc2O1)C(F)(F)F.
What is the InChIKey of 3,4-dihydro-2H-chromen-2-yl trifluoromethanesulfonate?
The InChIKey is JIVIVCHDKPWYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O4S/c11-10(12,13)18(14,15)17-9-6-5-7-3-1-2-4-8(7)16-9/h1-4,9H,5-6H2.
What are the key properties of 3,4-dihydro-2H-chromen-2-yl trifluoromethanesulfonate?
3,4-dihydro-2H-chromen-2-yl trifluoromethanesulfonate has a molecular weight of 282.24 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-chromen-2-yl trifluoromethanesulfonate is sourced from PubChem (CID 19028100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).