3H-1,2-benzodioxol-5-yl trifluoromethanesulfonate

C8H5F3O5S — CID 118536244

IUPAC3H-1,2-benzodioxol-5-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)COO2)C(F)(F)F
InChIInChI=1S/C8H5F3O5S/c9-8(10,11)17(12,13)16-6-1-2-7-5(3-6)4-14-15-7/h1-3H,4H2
InChIKeyGZPSJGYQYDKQKK-UHFFFAOYSA-N
MW270.18 g/mol
LogP1.74
Rot. Bonds2

About 3H-1,2-benzodioxol-5-yl trifluoromethanesulfonate

3H-1,2-benzodioxol-5-yl trifluoromethanesulfonate (PubChem CID 118536244) has the molecular formula C8H5F3O5S and a molecular weight of 270.18 g/mol. Its IUPAC name is 3H-1,2-benzodioxol-5-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name3H-1,2-benzodioxol-5-yl trifluoromethanesulfonate
PubChem CID118536244
Molecular FormulaC8H5F3O5S
Molecular Weight270.18 g/mol
Exact Mass269.98
IUPAC Name3H-1,2-benzodioxol-5-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)COO2)C(F)(F)F
InChIInChI=1S/C8H5F3O5S/c9-8(10,11)17(12,13)16-6-1-2-7-5(3-6)4-14-15-7/h1-3H,4H2
InChIKeyGZPSJGYQYDKQKK-UHFFFAOYSA-N
XLogP1.74
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.18
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
4-(trifluoromethylsulfonyloxy)phthalic acid
CID 87855598
(4-oxo-2,3-dihydrochromen-6-yl) trifluoromethanesulfonate
CID 22218239
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
[(4Z)-5-methyl-3,6,7,8-tetrahydro-2H-1-benzoxecin-10-yl] trifluoromethanesulfonate
CID 66557314
9H-fluoren-3-yl trifluoromethanesulfonate
CID 155935169
(5-oxo-7,8-dihydro-6H-naphthalen-2-yl) trifluoromethanesulfonate
CID 11098384
[(5Z)-5-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-13-yl] trifluoromethanesulfonate
CID 118703507
(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl) trifluoromethanesulfonate
CID 59158901
(4-amino-3-hydroxyphenyl) trifluoromethanesulfonate
CID 145133323
[7-(aminomethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl] trifluoromethanesulfonate
CID 87486966
(4-chlorophenyl) trifluoromethanesulfonate
CID 581424

Frequently Asked Questions

What is the IUPAC name of 3H-1,2-benzodioxol-5-yl trifluoromethanesulfonate?
The IUPAC name of 3H-1,2-benzodioxol-5-yl trifluoromethanesulfonate (CID 118536244) is 3H-1,2-benzodioxol-5-yl trifluoromethanesulfonate.
What is the SMILES notation for 3H-1,2-benzodioxol-5-yl trifluoromethanesulfonate?
The canonical SMILES for 3H-1,2-benzodioxol-5-yl trifluoromethanesulfonate is O=S(=O)(Oc1ccc2c(c1)COO2)C(F)(F)F.
What is the InChIKey of 3H-1,2-benzodioxol-5-yl trifluoromethanesulfonate?
The InChIKey is GZPSJGYQYDKQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3O5S/c9-8(10,11)17(12,13)16-6-1-2-7-5(3-6)4-14-15-7/h1-3H,4H2.
What are the key properties of 3H-1,2-benzodioxol-5-yl trifluoromethanesulfonate?
3H-1,2-benzodioxol-5-yl trifluoromethanesulfonate has a molecular weight of 270.18 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-1,2-benzodioxol-5-yl trifluoromethanesulfonate is sourced from PubChem (CID 118536244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).