(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 3,3,4,4-tetrafluoropentane-1-sulfonate

C12H16F4O6S2 — CID 89475071

IUPAC(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 3,3,4,4-tetrafluoropentane-1-sulfonate
SMILESCC(F)(F)C(F)(F)CCS(=O)(=O)OC1C2CC3C1OS(=O)(=O)C3C2
InChIInChI=1S/C12H16F4O6S2/c1-11(13,14)12(15,16)2-3-23(17,18)21-9-6-4-7-8(5-6)24(19,20)22-10(7)9/h6-10H,2-5H2,1H3
InChIKeyVTQPGLIQIPCFSW-UHFFFAOYSA-N
MW396.38 g/mol
LogP1.52
Rot. Bonds6

About (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 3,3,4,4-tetrafluoropentane-1-sulfonate

(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 3,3,4,4-tetrafluoropentane-1-sulfonate (PubChem CID 89475071) has the molecular formula C12H16F4O6S2 and a molecular weight of 396.38 g/mol. Its IUPAC name is (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 3,3,4,4-tetrafluoropentane-1-sulfonate.

Molecular Properties

Compound Name(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 3,3,4,4-tetrafluoropentane-1-sulfonate
PubChem CID89475071
Molecular FormulaC12H16F4O6S2
Molecular Weight396.38 g/mol
Exact Mass396.03
IUPAC Name(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 3,3,4,4-tetrafluoropentane-1-sulfonate
SMILESCC(F)(F)C(F)(F)CCS(=O)(=O)OC1C2CC3C1OS(=O)(=O)C3C2
InChIInChI=1S/C12H16F4O6S2/c1-11(13,14)12(15,16)2-3-23(17,18)21-9-6-4-7-8(5-6)24(19,20)22-10(7)9/h6-10H,2-5H2,1H3
InChIKeyVTQPGLIQIPCFSW-UHFFFAOYSA-N
XLogP1.52
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 3,3,4,4-tetrafluoropentane-1-sulfonate?
The IUPAC name of (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 3,3,4,4-tetrafluoropentane-1-sulfonate (CID 89475071) is (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 3,3,4,4-tetrafluoropentane-1-sulfonate.
What is the SMILES notation for (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 3,3,4,4-tetrafluoropentane-1-sulfonate?
The canonical SMILES for (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 3,3,4,4-tetrafluoropentane-1-sulfonate is CC(F)(F)C(F)(F)CCS(=O)(=O)OC1C2CC3C1OS(=O)(=O)C3C2.
What is the InChIKey of (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 3,3,4,4-tetrafluoropentane-1-sulfonate?
The InChIKey is VTQPGLIQIPCFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F4O6S2/c1-11(13,14)12(15,16)2-3-23(17,18)21-9-6-4-7-8(5-6)24(19,20)22-10(7)9/h6-10H,2-5H2,1H3.
What are the key properties of (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 3,3,4,4-tetrafluoropentane-1-sulfonate?
(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 3,3,4,4-tetrafluoropentane-1-sulfonate has a molecular weight of 396.38 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 3,3,4,4-tetrafluoropentane-1-sulfonate is sourced from PubChem (CID 89475071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).