2H-thiopyran 1-oxide;trifluoromethanesulfonic acid

C6H7F3O4S2 — CID 89155977

IUPAC2H-thiopyran 1-oxide;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.O=S1C=CC=CC1
InChIInChI=1S/C5H6OS.CHF3O3S/c6-7-4-2-1-3-5-7;2-1(3,4)8(5,6)7/h1-4H,5H2;(H,5,6,7)
InChIKeyQOTBTEWNSMEWRA-UHFFFAOYSA-N
MW264.25 g/mol
LogP1.21
Rot. Bonds

About 2H-thiopyran 1-oxide;trifluoromethanesulfonic acid

2H-thiopyran 1-oxide;trifluoromethanesulfonic acid (PubChem CID 89155977) has the molecular formula C6H7F3O4S2 and a molecular weight of 264.25 g/mol. Its IUPAC name is 2H-thiopyran 1-oxide;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2H-thiopyran 1-oxide;trifluoromethanesulfonic acid
PubChem CID89155977
Molecular FormulaC6H7F3O4S2
Molecular Weight264.25 g/mol
Exact Mass263.97
IUPAC Name2H-thiopyran 1-oxide;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.O=S1C=CC=CC1
InChIInChI=1S/C5H6OS.CHF3O3S/c6-7-4-2-1-3-5-7;2-1(3,4)8(5,6)7/h1-4H,5H2;(H,5,6,7)
InChIKeyQOTBTEWNSMEWRA-UHFFFAOYSA-N
XLogP1.21
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 51.21
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-thiopyran 1-oxide;trifluoromethanesulfonic acid?
The IUPAC name of 2H-thiopyran 1-oxide;trifluoromethanesulfonic acid (CID 89155977) is 2H-thiopyran 1-oxide;trifluoromethanesulfonic acid.
What is the SMILES notation for 2H-thiopyran 1-oxide;trifluoromethanesulfonic acid?
The canonical SMILES for 2H-thiopyran 1-oxide;trifluoromethanesulfonic acid is O=S(=O)(O)C(F)(F)F.O=S1C=CC=CC1.
What is the InChIKey of 2H-thiopyran 1-oxide;trifluoromethanesulfonic acid?
The InChIKey is QOTBTEWNSMEWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6OS.CHF3O3S/c6-7-4-2-1-3-5-7;2-1(3,4)8(5,6)7/h1-4H,5H2;(H,5,6,7).
What are the key properties of 2H-thiopyran 1-oxide;trifluoromethanesulfonic acid?
2H-thiopyran 1-oxide;trifluoromethanesulfonic acid has a molecular weight of 264.25 g/mol, XLogP of 1.21, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-thiopyran 1-oxide;trifluoromethanesulfonic acid is sourced from PubChem (CID 89155977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).