[1,1-dioxo-4-(trifluoromethyl)thiolan-3-yl] methanesulfonate

C6H9F3O5S2 — CID 130439492

IUPAC[1,1-dioxo-4-(trifluoromethyl)thiolan-3-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CS(=O)(=O)CC1C(F)(F)F
InChIInChI=1S/C6H9F3O5S2/c1-15(10,11)14-5-3-16(12,13)2-4(5)6(7,8)9/h4-5H,2-3H2,1H3
InChIKeyRNACOQNZZSOZOW-UHFFFAOYSA-N
MW282.26 g/mol
LogP-0.06
Rot. Bonds2

About [1,1-dioxo-4-(trifluoromethyl)thiolan-3-yl] methanesulfonate

[1,1-dioxo-4-(trifluoromethyl)thiolan-3-yl] methanesulfonate (PubChem CID 130439492) has the molecular formula C6H9F3O5S2 and a molecular weight of 282.26 g/mol. Its IUPAC name is [1,1-dioxo-4-(trifluoromethyl)thiolan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[1,1-dioxo-4-(trifluoromethyl)thiolan-3-yl] methanesulfonate
PubChem CID130439492
Molecular FormulaC6H9F3O5S2
Molecular Weight282.26 g/mol
Exact Mass281.98
IUPAC Name[1,1-dioxo-4-(trifluoromethyl)thiolan-3-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CS(=O)(=O)CC1C(F)(F)F
InChIInChI=1S/C6H9F3O5S2/c1-15(10,11)14-5-3-16(12,13)2-4(5)6(7,8)9/h4-5H,2-3H2,1H3
InChIKeyRNACOQNZZSOZOW-UHFFFAOYSA-N
XLogP-0.06
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1,1-dioxo-4-(trifluoromethyl)thiolan-3-yl] methanesulfonate?
The IUPAC name of [1,1-dioxo-4-(trifluoromethyl)thiolan-3-yl] methanesulfonate (CID 130439492) is [1,1-dioxo-4-(trifluoromethyl)thiolan-3-yl] methanesulfonate.
What is the SMILES notation for [1,1-dioxo-4-(trifluoromethyl)thiolan-3-yl] methanesulfonate?
The canonical SMILES for [1,1-dioxo-4-(trifluoromethyl)thiolan-3-yl] methanesulfonate is CS(=O)(=O)OC1CS(=O)(=O)CC1C(F)(F)F.
What is the InChIKey of [1,1-dioxo-4-(trifluoromethyl)thiolan-3-yl] methanesulfonate?
The InChIKey is RNACOQNZZSOZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O5S2/c1-15(10,11)14-5-3-16(12,13)2-4(5)6(7,8)9/h4-5H,2-3H2,1H3.
What are the key properties of [1,1-dioxo-4-(trifluoromethyl)thiolan-3-yl] methanesulfonate?
[1,1-dioxo-4-(trifluoromethyl)thiolan-3-yl] methanesulfonate has a molecular weight of 282.26 g/mol, XLogP of -0.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-dioxo-4-(trifluoromethyl)thiolan-3-yl] methanesulfonate is sourced from PubChem (CID 130439492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).