2H-oxete;styrene;trifluoromethanesulfonic acid

C12H13F3O4S — CID 174603594

IUPAC2H-oxete;styrene;trifluoromethanesulfonic acid
SMILESC1=COC1.C=Cc1ccccc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C8H8.C3H4O.CHF3O3S/c1-2-8-6-4-3-5-7-8;1-2-4-3-1;2-1(3,4)8(5,6)7/h2-7H,1H2;1-2H,3H2;(H,5,6,7)
InChIKeyLYUHAHGXQNAIOU-UHFFFAOYSA-N
MW310.29 g/mol
LogP3.25
Rot. Bonds1

About 2H-oxete;styrene;trifluoromethanesulfonic acid

2H-oxete;styrene;trifluoromethanesulfonic acid (PubChem CID 174603594) has the molecular formula C12H13F3O4S and a molecular weight of 310.29 g/mol. Its IUPAC name is 2H-oxete;styrene;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2H-oxete;styrene;trifluoromethanesulfonic acid
PubChem CID174603594
Molecular FormulaC12H13F3O4S
Molecular Weight310.29 g/mol
Exact Mass310.05
IUPAC Name2H-oxete;styrene;trifluoromethanesulfonic acid
SMILESC1=COC1.C=Cc1ccccc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C8H8.C3H4O.CHF3O3S/c1-2-8-6-4-3-5-7-8;1-2-4-3-1;2-1(3,4)8(5,6)7/h2-7H,1H2;1-2H,3H2;(H,5,6,7)
InChIKeyLYUHAHGXQNAIOU-UHFFFAOYSA-N
XLogP3.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2H-oxete;styrene;trifluoromethanesulfonic acid?
The IUPAC name of 2H-oxete;styrene;trifluoromethanesulfonic acid (CID 174603594) is 2H-oxete;styrene;trifluoromethanesulfonic acid.
What is the SMILES notation for 2H-oxete;styrene;trifluoromethanesulfonic acid?
The canonical SMILES for 2H-oxete;styrene;trifluoromethanesulfonic acid is C1=COC1.C=Cc1ccccc1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 2H-oxete;styrene;trifluoromethanesulfonic acid?
The InChIKey is LYUHAHGXQNAIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.C3H4O.CHF3O3S/c1-2-8-6-4-3-5-7-8;1-2-4-3-1;2-1(3,4)8(5,6)7/h2-7H,1H2;1-2H,3H2;(H,5,6,7).
What are the key properties of 2H-oxete;styrene;trifluoromethanesulfonic acid?
2H-oxete;styrene;trifluoromethanesulfonic acid has a molecular weight of 310.29 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-oxete;styrene;trifluoromethanesulfonic acid is sourced from PubChem (CID 174603594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).